2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide

C100H112Br5N11O8 — CID 158106285

IUPAC2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide
SMILESC.C.C.CCCCCCCCn1cc(CCC(N)=O)c2cc(-c3cccc(C)c3)ccc21.COC(=O)Cc1c[nH]c2ccc(Br)cc12.Cc1cccc(-c2ccc3[nH]cc(CCC(N)=O)c3c2)c1.N#CCCc1c[nH]c2ccc(Br)cc12.NC(=O)CCc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12.OCCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C26H34N2O.C18H18N2O.C11H11BrN2O.C11H9BrN2.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.3CH4/c1-3-4-5-6-7-8-16-28-19-23(13-15-26(27)29)24-18-22(12-14-25(24)28)21-11-9-10-20(2)17-21;1-12-3-2-4-13(9-12)14-5-7-17-16(10-14)15(11-20-17)6-8-18(19)21;12-8-2-3-10-9(5-8)7(6-14-10)1-4-11(13)15;12-9-3-4-11-10(6-9)8(7-14-11)2-1-5-13;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;11-8-1-2-10-9(5-8)7(3-4-13)6-12-10;;;/h9-12,14,17-19H,3-8,13,15-16H2,1-2H3,(H2,27,29);2-5,7,9-11,20H,6,8H2,1H3,(H2,19,21);2-3,5-6,14H,1,4H2,(H2,13,15);3-4,6-7,14H,1-2H2;2-3,5-6,13H,4H2,1H3;1-2,4-5,12H,3H2,(H,13,14);1-2,5-6,12-13H,3-4H2;3*1H4
InChIKeyFPWITWJLFFOSQP-UHFFFAOYSA-N
MW1995.58 g/mol
LogP25.27
Rot. Bonds26

About 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide

2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide (PubChem CID 158106285) has the molecular formula C100H112Br5N11O8 and a molecular weight of 1995.58 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide
PubChem CID158106285
Molecular FormulaC100H112Br5N11O8
Molecular Weight1995.58 g/mol
Exact Mass1989.46
IUPAC Name2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide
SMILESC.C.C.CCCCCCCCn1cc(CCC(N)=O)c2cc(-c3cccc(C)c3)ccc21.COC(=O)Cc1c[nH]c2ccc(Br)cc12.Cc1cccc(-c2ccc3[nH]cc(CCC(N)=O)c3c2)c1.N#CCCc1c[nH]c2ccc(Br)cc12.NC(=O)CCc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12.OCCc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C26H34N2O.C18H18N2O.C11H11BrN2O.C11H9BrN2.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.3CH4/c1-3-4-5-6-7-8-16-28-19-23(13-15-26(27)29)24-18-22(12-14-25(24)28)21-11-9-10-20(2)17-21;1-12-3-2-4-13(9-12)14-5-7-17-16(10-14)15(11-20-17)6-8-18(19)21;12-8-2-3-10-9(5-8)7(6-14-10)1-4-11(13)15;12-9-3-4-11-10(6-9)8(7-14-11)2-1-5-13;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;11-8-1-2-10-9(5-8)7(3-4-13)6-12-10;;;/h9-12,14,17-19H,3-8,13,15-16H2,1-2H3,(H2,27,29);2-5,7,9-11,20H,6,8H2,1H3,(H2,19,21);2-3,5-6,14H,1,4H2,(H2,13,15);3-4,6-7,14H,1-2H2;2-3,5-6,13H,4H2,1H3;1-2,4-5,12H,3H2,(H,13,14);1-2,5-6,12-13H,3-4H2;3*1H4
InChIKeyFPWITWJLFFOSQP-UHFFFAOYSA-N
XLogP25.27
TPSA336.56 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.58
LogP ≤ 525.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide with MolForge

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Related Compounds

[10-[4-(5-Bromo-1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl acetate;3-(5-bromo-1-methylindol-3-yl)-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]pyrrole-2,5-dione
CID 88453895
2-methyl-2-(1,5,6,7-tetramethylindol-4-yl)pent-4-enenitrile;2-methyl-2-(1,5,6,7-tetramethylindol-4-yl)pent-4-enoic acid;2,3,4,6-tetramethylaniline;1,5,6,7-tetramethylindole-4-carbaldehyde;2-(1,5,6,7-tetramethylindol-4-yl)acetonitrile;3-(5,6,7-trimethyl-1H-indol-4-yl)-3-(5,6,7-trimethyl-3H-indol-2-yl)butanoic acid;bis(5,6,7-trimethyl-2-[2-(5,6,7-trimethyl-1H-indol-4-yl)pent-4-en-2-yl]-3H-indole)
CID 157229470
N-[2-(4-aminobutylamino)-1-(5-bromo-1H-indol-3-yl)-2-oxoethyl]-5-bromo-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-(4-hydroxybutylamino)-2-oxoethyl]-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-hydroxyethyl]-1H-indole-3-carboxamide;2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid;methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate
CID 157406591
6-bromo-9-methyl-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazole;6-bromo-1-pyrrolidin-1-yl-2,3,4,9-tetrahydro-1H-carbazole;8-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;methyl 8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CID 157579510
1-amino-N-(2-aminoethyl)-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide;1-amino-6-bromo-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide;1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide;1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;(1-amino-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanol;6-bromo-3-(morpholin-4-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-bromo-3-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 157598996
2-methyl-2-(1,5,6,7-tetramethylindol-4-yl)pent-4-enenitrile;2-methyl-2-(1,5,6,7-tetramethylindol-4-yl)pent-4-enoic acid;2,3,4,6-tetramethylaniline;1,5,6,7-tetramethylindole-4-carbaldehyde;2-(1,5,6,7-tetramethylindol-4-yl)acetonitrile;3-(5,6,7-trimethyl-1H-indol-4-yl)-3-(5,6,7-trimethyl-3H-indol-2-yl)butanoic acid;5,6,7-trimethyl-2-[2-(5,6,7-trimethyl-2,3-dihydro-1H-indol-4-yl)pent-4-en-2-yl]-3H-indole;5,6,7-trimethyl-2-[2-(5,6,7-trimethyl-1H-indol-4-yl)pent-4-en-2-yl]-3H-indole
CID 157698540
bis(1-amino-6-bromo-N,N-dimethyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide);6-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid;tert-butyl N-[6-bromo-3-(dimethylcarbamoyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]carbamate
CID 157739511
N-[2-(4-aminobutylamino)-1-(5-bromo-1H-indol-3-yl)-2-oxoethyl]-5-methyl-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-(4-hydroxybutylamino)-2-oxoethyl]-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-3-carboxamide;5-bromo-N-[1-(5-bromo-1H-indol-3-yl)-2-hydroxyethyl]-1H-indole-3-carboxamide;2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetic acid;methyl 2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)acetate
CID 158052925
diiodomethane;2-(1,4-dimethylindol-3-yl)acetic acid;2-(1,4-dimethylindol-3-yl)acetonitrile;N,N-dimethyl-1-(4-methyl-1H-indol-3-yl)methanamine;iodomethane;methane;methanol;4-methyl-1H-indole;2-(4-methyl-1H-indol-3-yl)acetonitrile;N-methylmethanamine
CID 158053508
5-bromo-3-isocyano-1H-indole;ethyl 3-(3-isocyano-1H-indol-5-yl)-3-phenylpropanoate;ethyl (Z)-3-(3-isocyano-1H-indol-5-yl)-3-phenylprop-2-enoate;3-(3-isocyano-1H-indol-5-yl)-N-methyl-3-phenylpropan-1-amine;3-(3-isocyano-1H-indol-5-yl)-3-phenylpropan-1-ol
CID 158103827
3-(5-bromo-1H-indol-3-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methyliminopropanamide;3-(5-bromo-1H-indol-3-yl)-N-butyl-2-methyliminopropanamide;3-(5-bromo-1H-indol-3-yl)-N-(2-hydroxyethyl)-2-methyliminopropanamide;3-(5-bromo-1H-indol-3-yl)-2-methyliminopropanoic acid;2-[tert-butyl(dimethyl)silyl]oxyethanamine;hexane-1,6-diamine
CID 158214737
methyl 2-(5-bromo-1H-indol-3-yl)acetate;methyl 2-(5-naphthalen-2-yl-1H-indol-3-yl)acetate;naphthalen-2-ylboronic acid
CID 158430622

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide (CID 158106285) is 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide is C.C.C.CCCCCCCCn1cc(CCC(N)=O)c2cc(-c3cccc(C)c3)ccc21.COC(=O)Cc1c[nH]c2ccc(Br)cc12.Cc1cccc(-c2ccc3[nH]cc(CCC(N)=O)c3c2)c1.N#CCCc1c[nH]c2ccc(Br)cc12.NC(=O)CCc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12.OCCc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide?
The InChIKey is FPWITWJLFFOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O.C18H18N2O.C11H11BrN2O.C11H9BrN2.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.3CH4/c1-3-4-5-6-7-8-16-28-19-23(13-15-26(27)29)24-18-22(12-14-25(24)28)21-11-9-10-20(2)17-21;1-12-3-2-4-13(9-12)14-5-7-17-16(10-14)15(11-20-17)6-8-18(19)21;12-8-2-3-10-9(5-8)7(6-14-10)1-4-11(13)15;12-9-3-4-11-10(6-9)8(7-14-11)2-1-5-13;1-15-11(14)4-7-6-13-10-3-2-8(12)5-9(7)10;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;11-8-1-2-10-9(5-8)7(3-4-13)6-12-10;;;/h9-12,14,17-19H,3-8,13,15-16H2,1-2H3,(H2,27,29);2-5,7,9-11,20H,6,8H2,1H3,(H2,19,21);2-3,5-6,14H,1,4H2,(H2,13,15);3-4,6-7,14H,1-2H2;2-3,5-6,13H,4H2,1H3;1-2,4-5,12H,3H2,(H,13,14);1-2,5-6,12-13H,3-4H2;3*1H4.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide?
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide has a molecular weight of 1995.58 g/mol, XLogP of 25.27, 26 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)ethanol;3-(5-bromo-1H-indol-3-yl)propanamide;3-(5-bromo-1H-indol-3-yl)propanenitrile;methane;methyl 2-(5-bromo-1H-indol-3-yl)acetate;3-[5-(3-methylphenyl)-1H-indol-3-yl]propanamide;3-[5-(3-methylphenyl)-1-octylindol-3-yl]propanamide is sourced from PubChem (CID 158106285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).