2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone

C31H40N6O — CID 142594208

IUPAC2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCCc1c(-c2cccc3c2cnn3C)[nH]c2ccc(C3CCN(C(=O)CNC4CCC(N)CC4)CC3)cc12
InChIInChI=1S/C31H40N6O/c1-3-24-26-17-21(7-12-28(26)35-31(24)25-5-4-6-29-27(25)18-34-36(29)2)20-13-15-37(16-14-20)30(38)19-33-23-10-8-22(32)9-11-23/h4-7,12,17-18,20,22-23,33,35H,3,8-11,13-16,19,32H2,1-2H3
InChIKeyNRQKOLBKTMNUBS-UHFFFAOYSA-N
MW512.70 g/mol
LogP4.85
Rot. Bonds6

About 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone

2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 142594208) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone
PubChem CID142594208
Molecular FormulaC31H40N6O
Molecular Weight512.70 g/mol
Exact Mass512.33
IUPAC Name2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCCc1c(-c2cccc3c2cnn3C)[nH]c2ccc(C3CCN(C(=O)CNC4CCC(N)CC4)CC3)cc12
InChIInChI=1S/C31H40N6O/c1-3-24-26-17-21(7-12-28(26)35-31(24)25-5-4-6-29-27(25)18-34-36(29)2)20-13-15-37(16-14-20)30(38)19-33-23-10-8-22(32)9-11-23/h4-7,12,17-18,20,22-23,33,35H,3,8-11,13-16,19,32H2,1-2H3
InChIKeyNRQKOLBKTMNUBS-UHFFFAOYSA-N
XLogP4.85
TPSA91.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-[3-ethyl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 142594157
2-[[2-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]acetonitrile
CID 134231138
1-[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethanone
CID 134230178
4-(2-bromo-3-ethyl-1H-indol-5-yl)piperidine-1-carboxylic acid
CID 146575356
4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 166754131
1-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-2-(ethylamino)ethanone
CID 134230221
tert-butyl 3-bromo-4-[3-ethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-indol-2-yl]-1H-pyrrolo[2,3-b]pyridin-7-ium-7-carboxylate
CID 142593920
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[(1-methylcyclopropyl)methylamino]ethanone
CID 134329917
2-amino-4-(3-ethyl-5-piperidin-4-yl-1H-indol-2-yl)pyridin-3-ol
CID 134329906
3-ethyl-2-(2-methyl-4-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)-1H-indole
CID 134330051
1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one
CID 148632611
[4-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indol-5-yl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
CID 134231041

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 142594208) is 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone is CCc1c(-c2cccc3c2cnn3C)[nH]c2ccc(C3CCN(C(=O)CNC4CCC(N)CC4)CC3)cc12.
What is the InChIKey of 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is NRQKOLBKTMNUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O/c1-3-24-26-17-21(7-12-28(26)35-31(24)25-5-4-6-29-27(25)18-34-36(29)2)20-13-15-37(16-14-20)30(38)19-33-23-10-8-22(32)9-11-23/h4-7,12,17-18,20,22-23,33,35H,3,8-11,13-16,19,32H2,1-2H3.
What are the key properties of 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone?
2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 512.70 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)amino]-1-[4-[3-ethyl-2-(1-methylindazol-4-yl)-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142594208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).