6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide

C20H18ClN3O — CID 177140014

IUPAC6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2ccc(Cl)cc2n1C)c1ccc(CC#N)cc1
InChIInChI=1S/C20H18ClN3O/c1-13(15-5-3-14(4-6-15)9-10-22)23-20(25)19-11-16-7-8-17(21)12-18(16)24(19)2/h3-8,11-13H,9H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyZCGUBALYIRZNRV-ZDUSSCGKSA-N
MW351.84 g/mol
LogP4.39
Rot. Bonds4

About 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide

6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide (PubChem CID 177140014) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide
PubChem CID177140014
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2ccc(Cl)cc2n1C)c1ccc(CC#N)cc1
InChIInChI=1S/C20H18ClN3O/c1-13(15-5-3-14(4-6-15)9-10-22)23-20(25)19-11-16-7-8-17(21)12-18(16)24(19)2/h3-8,11-13H,9H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyZCGUBALYIRZNRV-ZDUSSCGKSA-N
XLogP4.39
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-[1-(3-cyano-4-sulfinamoylphenyl)ethyl]-1-methylindole-2-carboxamide
CID 177139968
6-chloro-1-methyl-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]indole-2-carboxamide
CID 177140331
N-(1-aminopropan-2-yl)-6-chloro-1-methylindole-2-carboxamide
CID 110833586
6-chloro-N-[1-[3-methanimidoyl-4-(methylamino)phenyl]ethyl]-1-methylindole-2-carboxamide
CID 177139948
6-chloro-N-[1-(2-cyclopropylpyrimidin-5-yl)ethyl]-1-methylindole-2-carboxamide
CID 177140177
N-[1-(6-aminosulfanyl-5-chloro-3-pyridinyl)ethyl]-6-chloro-1-methylindole-2-carboxamide;ethane
CID 177140289
6-chloro-N-[1-(2-chloro-4-methylsulfonylphenyl)ethyl]-1-methylindole-2-carboxamide
CID 177140120
2-[(6-chloro-1-methylindole-2-carbonyl)amino]acetic acid
CID 110835856
1,6-dimethyl-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]indole-2-carboxamide
CID 177140188
6-chloro-N-[1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-1-methylindole-2-carboxamide
CID 177140163
4-[(1R)-1-[(6-bromo-5-chloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155558291
N-[(S)-(4-carbamoylphenyl)-cyclopropylmethyl]-6-chloro-1-methylindole-2-carboxamide
CID 177140237

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide?
The IUPAC name of 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide (CID 177140014) is 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide is C[C@H](NC(=O)c1cc2ccc(Cl)cc2n1C)c1ccc(CC#N)cc1.
What is the InChIKey of 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide?
The InChIKey is ZCGUBALYIRZNRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClN3O/c1-13(15-5-3-14(4-6-15)9-10-22)23-20(25)19-11-16-7-8-17(21)12-18(16)24(19)2/h3-8,11-13H,9H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide?
6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide has a molecular weight of 351.84 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S)-1-[4-(cyanomethyl)phenyl]ethyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 177140014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).