2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid

C84H84BrN5O11 — CID 157297649

IUPAC2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid
SMILESCn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)Cn1c(-c2ccc(Br)cn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)c1ccc2c(c1)CC(c1ccccc1)=C2C1CCCCC1.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1
InChIInChI=1S/C22H21BrN2O4.C22H22O2.C21H21NO2.C19H20N2O3/c23-15-7-9-17(24-11-15)21-20(13-4-2-1-3-5-13)16-8-6-14(22(28)29)10-18(16)25(21)12-19(26)27;23-22(24)17-11-12-19-18(13-17)14-20(15-7-3-1-4-8-15)21(19)16-9-5-2-6-10-16;23-21(24)16-11-12-19-17(13-16)14-20(15-7-3-1-4-8-15)22(19)18-9-5-2-6-10-18;1-21-15-9-13(19(22)23)7-8-14(15)17(12-5-3-2-4-6-12)18(21)16-10-20-11-24-16/h6-11,13H,1-5,12H2,(H,26,27)(H,28,29);1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2,(H,23,24);1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);7-12H,2-6H2,1H3,(H,22,23)
InChIKeyBBNIAOCGMHWTOV-UHFFFAOYSA-N
MW1419.52 g/mol
LogP20.82
Rot. Bonds14

About 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid

2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid (PubChem CID 157297649) has the molecular formula C84H84BrN5O11 and a molecular weight of 1419.52 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid
PubChem CID157297649
Molecular FormulaC84H84BrN5O11
Molecular Weight1419.52 g/mol
Exact Mass1417.54
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid
SMILESCn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)Cn1c(-c2ccc(Br)cn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)c1ccc2c(c1)CC(c1ccccc1)=C2C1CCCCC1.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1
InChIInChI=1S/C22H21BrN2O4.C22H22O2.C21H21NO2.C19H20N2O3/c23-15-7-9-17(24-11-15)21-20(13-4-2-1-3-5-13)16-8-6-14(22(28)29)10-18(16)25(21)12-19(26)27;23-22(24)17-11-12-19-18(13-17)14-20(15-7-3-1-4-8-15)21(19)16-9-5-2-6-10-16;23-21(24)16-11-12-19-17(13-16)14-20(15-7-3-1-4-8-15)22(19)18-9-5-2-6-10-18;1-21-15-9-13(19(22)23)7-8-14(15)17(12-5-3-2-4-6-12)18(21)16-10-20-11-24-16/h6-11,13H,1-5,12H2,(H,26,27)(H,28,29);1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2,(H,23,24);1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);7-12H,2-6H2,1H3,(H,22,23)
InChIKeyBBNIAOCGMHWTOV-UHFFFAOYSA-N
XLogP20.82
TPSA240.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.52
LogP ≤ 520.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid with MolForge

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Related Compounds

(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-oxazol-5-yl-indole-6-carbonyl)amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54587649
2-[1-[[4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-4-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-5-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-6-yl]acetic acid;2-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methyl]indol-7-yl]acetic acid
CID 158889311
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)-1H-indole-6-carboxylic acid
CID 11463575
(2E)-3-[4-({[1-({[3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)-1H-indol-6-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]acrylic acid
CID 11621612
3-[4-[[1-[[3-Cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-oxazol-5-yl)indole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 68435923
3-Cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-5-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid
CID 69349893
2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 157164485
1H-indole-2-carboxylic acid;3-methyl-4-(1,3-oxazol-5-yl)aniline;N-[3-methyl-4-(1,3-oxazol-5-yl)phenyl]-1H-indole-2-carboxamide
CID 157981867
2-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-5-methyl-1,3-oxazole;2-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-5-phenyl-1,3-oxazole;methyl 1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pyrrole-3-carboxylate;methyl 8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate;6-pyrrolidin-1-yl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine
CID 159167096
3-Cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-(1,2-dihydroxyethyl)-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-ethenyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 160059750
methyl 3-bromo-1H-indene-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indole-5-carboxylate;methyl 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylate;1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid;4,4,5,5-tetramethyl-2-prop-2-enyl-1,3,2-dioxaborolane
CID 160306750
3-Cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-(1,2-dihydroxyethyl)-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-ethenyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 161715012

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid (CID 157297649) is 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid is Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)Cn1c(-c2ccc(Br)cn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)c1ccc2c(c1)CC(c1ccccc1)=C2C1CCCCC1.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid?
The InChIKey is BBNIAOCGMHWTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4.C22H22O2.C21H21NO2.C19H20N2O3/c23-15-7-9-17(24-11-15)21-20(13-4-2-1-3-5-13)16-8-6-14(22(28)29)10-18(16)25(21)12-19(26)27;23-22(24)17-11-12-19-18(13-17)14-20(15-7-3-1-4-8-15)21(19)16-9-5-2-6-10-16;23-21(24)16-11-12-19-17(13-16)14-20(15-7-3-1-4-8-15)22(19)18-9-5-2-6-10-18;1-21-15-9-13(19(22)23)7-8-14(15)17(12-5-3-2-4-6-12)18(21)16-10-20-11-24-16/h6-11,13H,1-5,12H2,(H,26,27)(H,28,29);1,3-4,7-8,11-13,16H,2,5-6,9-10,14H2,(H,23,24);1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);7-12H,2-6H2,1H3,(H,22,23).
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid?
2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid has a molecular weight of 1419.52 g/mol, XLogP of 20.82, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenyl-3H-indene-5-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid is sourced from PubChem (CID 157297649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).