2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde

C102H117Br3F3N17O14 — CID 160896382

IUPAC2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(Br)n2)C(C)C)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Nc3cccnc3)cc12.CC(C)CCC(=O)Nc1cccc(Br)n1.Nc1cccnc1.O=CC(F)(F)F
InChIInChI=1S/C27H27BrN6O3.C21H23N3O3.C17H15N3O3.C16H18BrNO3.C11H15BrN2O.C5H6N2.C2HF3O.3CH4/c1-17(2)34(15-26(36)32-25-8-4-7-24(28)31-25)27(37)16-33-14-22(18(3)35)21-12-19(9-10-23(21)33)30-20-6-5-11-29-13-20;1-14(25)18-12-24(13-20(26)27-21(2,3)4)19-8-7-15(10-17(18)19)23-16-6-5-9-22-11-16;1-11(21)15-9-20(10-17(22)23)16-5-4-12(7-14(15)16)19-13-3-2-6-18-8-13;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-8(2)6-7-11(15)14-10-5-3-4-9(12)13-10;6-5-2-1-3-7-4-5;3-2(4,5)1-6;;;/h4-14,17,30H,15-16H2,1-3H3,(H,31,32,36);5-12,23H,13H2,1-4H3;2-9,19H,10H2,1H3,(H,22,23);5-8H,9H2,1-4H3;3-5,8H,6-7H2,1-2H3,(H,13,14,15);1-4H,6H2;1H;3*1H4
InChIKeySOXSOKFMPIVYKC-UHFFFAOYSA-N
MW2101.87 g/mol
LogP22.89
Rot. Bonds26

About 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde

2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 160896382) has the molecular formula C102H117Br3F3N17O14 and a molecular weight of 2101.87 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde
PubChem CID160896382
Molecular FormulaC102H117Br3F3N17O14
Molecular Weight2101.87 g/mol
Exact Mass2097.65
IUPAC Name2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(Br)n2)C(C)C)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Nc3cccnc3)cc12.CC(C)CCC(=O)Nc1cccc(Br)n1.Nc1cccnc1.O=CC(F)(F)F
InChIInChI=1S/C27H27BrN6O3.C21H23N3O3.C17H15N3O3.C16H18BrNO3.C11H15BrN2O.C5H6N2.C2HF3O.3CH4/c1-17(2)34(15-26(36)32-25-8-4-7-24(28)31-25)27(37)16-33-14-22(18(3)35)21-12-19(9-10-23(21)33)30-20-6-5-11-29-13-20;1-14(25)18-12-24(13-20(26)27-21(2,3)4)19-8-7-15(10-17(18)19)23-16-6-5-9-22-11-16;1-11(21)15-9-20(10-17(22)23)16-5-4-12(7-14(15)16)19-13-3-2-6-18-8-13;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-8(2)6-7-11(15)14-10-5-3-4-9(12)13-10;6-5-2-1-3-7-4-5;3-2(4,5)1-6;;;/h4-14,17,30H,15-16H2,1-3H3,(H,31,32,36);5-12,23H,13H2,1-4H3;2-9,19H,10H2,1H3,(H,22,23);5-8H,9H2,1-4H3;3-5,8H,6-7H2,1-2H3,(H,13,14,15);1-4H,6H2;1H;3*1H4
InChIKeySOXSOKFMPIVYKC-UHFFFAOYSA-N
XLogP22.89
TPSA412.93 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002101.87
LogP ≤ 522.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

CID 157190720
CID 157190720
CID 159009242
CID 159009242
CID 159395163
CID 159395163
2-[3-acetyl-5-(pyridazin-3-ylamino)indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-(pyridazin-3-ylamino)indol-1-yl]acetic acid;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridazin-3-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;methane;pyridazin-3-amine;2,2,2-trifluoroacetaldehyde
CID 160270503
2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;methane;pyrimidin-5-amine;2,2,2-trifluoroacetaldehyde
CID 161475016
CID 161554639
CID 161554639
CID 157063793
CID 157063793
2-[[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-propan-2-ylamino]acetic acid;2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;(6-bromo-2-pyridinyl)methanamine
CID 157216815
2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetic acid;5-bromo-1H-indene;1-(6-bromo-3H-inden-1-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyrazin-2-ylamino)indol-1-yl]acetate;tert-butyl 2-bromoacetate;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine;hydrochloride
CID 157468919
(2S,4R)-1-[2-(3-acetyl-5-bromoindol-1-yl)acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide;pyrimidin-5-amine
CID 157878079
2-[3-acetyl-5-(pyridazin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridazin-3-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridazin-3-ylamino)indol-1-yl]acetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;pyridazin-3-amine
CID 158420564
(2S,4R)-1-[2-[3-acetyl-5-[(6-methylpyridazin-3-yl)amino]indol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indol-1-yl]acetic acid;(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;tert-butyl 2-(3-acetyl-5-methylindazol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-[(2-methylpyrimidin-5-yl)amino]indol-1-yl]acetate;methane;2-methylpyrimidin-5-amine;hydrochloride
CID 158448877

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde (CID 160896382) is 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde is C.C.C.CC(=O)c1cn(CC(=O)N(CC(=O)Nc2cccc(Br)n2)C(C)C)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Nc3cccnc3)cc12.CC(C)CCC(=O)Nc1cccc(Br)n1.Nc1cccnc1.O=CC(F)(F)F.
What is the InChIKey of 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is SOXSOKFMPIVYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6O3.C21H23N3O3.C17H15N3O3.C16H18BrNO3.C11H15BrN2O.C5H6N2.C2HF3O.3CH4/c1-17(2)34(15-26(36)32-25-8-4-7-24(28)31-25)27(37)16-33-14-22(18(3)35)21-12-19(9-10-23(21)33)30-20-6-5-11-29-13-20;1-14(25)18-12-24(13-20(26)27-21(2,3)4)19-8-7-15(10-17(18)19)23-16-6-5-9-22-11-16;1-11(21)15-9-20(10-17(22)23)16-5-4-12(7-14(15)16)19-13-3-2-6-18-8-13;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-8(2)6-7-11(15)14-10-5-3-4-9(12)13-10;6-5-2-1-3-7-4-5;3-2(4,5)1-6;;;/h4-14,17,30H,15-16H2,1-3H3,(H,31,32,36);5-12,23H,13H2,1-4H3;2-9,19H,10H2,1H3,(H,22,23);5-8H,9H2,1-4H3;3-5,8H,6-7H2,1-2H3,(H,13,14,15);1-4H,6H2;1H;3*1H4.
What are the key properties of 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde?
2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 2101.87 g/mol, XLogP of 22.89, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid;2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]-N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-propan-2-ylacetamide;N-(6-bromo-2-pyridinyl)-4-methylpentanamide;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetate;methane;pyridin-3-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160896382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).