1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

C27H30ClN5O2 — CID 11294802

IUPAC1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCc1cccc2c(C#N)c(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c12
InChIInChI=1S/C27H30ClN5O2/c1-17(2)32-13-11-21(12-14-32)31-27(35)26-23(15-29)22-6-4-5-18(3)25(22)33(26)16-24(34)30-20-9-7-19(28)8-10-20/h4-10,17,21H,11-14,16H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyVZDQBISOQDZNAK-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.72
Rot. Bonds6

About 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (PubChem CID 11294802) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
PubChem CID11294802
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
SMILESCc1cccc2c(C#N)c(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c12
InChIInChI=1S/C27H30ClN5O2/c1-17(2)32-13-11-21(12-14-32)31-27(35)26-23(15-29)22-6-4-5-18(3)25(22)33(26)16-24(34)30-20-9-7-19(28)8-10-20/h4-10,17,21H,11-14,16H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyVZDQBISOQDZNAK-UHFFFAOYSA-N
XLogP4.72
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Pomotrelvir
CID 162396309
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CID 20801005
1-[2-(4-chlorophenyl)ethyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
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1-[(3-chlorophenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 20801045
1-{[(3-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 23647200
5-chloro-N-(4-(4-(2,4-dichlorophenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10367857

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The IUPAC name of 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide (CID 11294802) is 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The canonical SMILES for 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is Cc1cccc2c(C#N)c(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c12.
What is the InChIKey of 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
The InChIKey is VZDQBISOQDZNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-17(2)32-13-11-21(12-14-32)31-27(35)26-23(15-29)22-6-4-5-18(3)25(22)33(26)16-24(34)30-20-9-7-19(28)8-10-20/h4-10,17,21H,11-14,16H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide?
1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloroanilino)-2-oxoethyl]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide is sourced from PubChem (CID 11294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).