3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide

C26H32ClN4O2+ — CID 20790082

IUPAC3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide
SMILESCC(C)[N+]1(C(=O)NC[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccccc2)CCCCC1
InChIInChI=1S/C26H31ClN4O2/c1-18(2)31(13-7-4-8-14-31)26(33)29-17-24(19-9-5-3-6-10-19)30-25(32)20-11-12-21-22(27)16-28-23(21)15-20/h3,5-6,9-12,15-16,18,24H,4,7-8,13-14,17H2,1-2H3,(H2-,28,29,30,32,33)/p+1/t24-/m0/s1
InChIKeyACUZUOHLNWGOGD-DEOSSOPVSA-O
MW468.02 g/mol
LogP5.41
Rot. Bonds6

About 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide

3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide (PubChem CID 20790082) has the molecular formula C26H32ClN4O2+ and a molecular weight of 468.02 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide
PubChem CID20790082
Molecular FormulaC26H32ClN4O2+
Molecular Weight468.02 g/mol
Exact Mass467.22
IUPAC Name3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide
SMILESCC(C)[N+]1(C(=O)NC[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccccc2)CCCCC1
InChIInChI=1S/C26H31ClN4O2/c1-18(2)31(13-7-4-8-14-31)26(33)29-17-24(19-9-5-3-6-10-19)30-25(32)20-11-12-21-22(27)16-28-23(21)15-20/h3,5-6,9-12,15-16,18,24H,4,7-8,13-14,17H2,1-2H3,(H2-,28,29,30,32,33)/p+1/t24-/m0/s1
InChIKeyACUZUOHLNWGOGD-DEOSSOPVSA-O
XLogP5.41
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(1R)-1-phenyl-2-(2-piperidin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide
CID 69309605
tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate
CID 69310756
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
tert-butyl 4-[[2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-(4-fluorophenyl)ethoxy]methyl]piperidine-1-carboxylate
CID 69307946
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide
CID 114300182
3-chloro-N-(2-chloro-1-phenylethyl)-4-hydroxybenzamide
CID 114300062
9,10-bis(dicyanomethylidene)-N-(1-phenylpropyl)anthracene-2-carboxamide
CID 72954375
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860
3-amino-4-chloro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184761
3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide
CID 95972136

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide?
The IUPAC name of 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide (CID 20790082) is 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide is CC(C)[N+]1(C(=O)NC[C@H](NC(=O)c2ccc3c(Cl)c[nH]c3c2)c2ccccc2)CCCCC1.
What is the InChIKey of 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide?
The InChIKey is ACUZUOHLNWGOGD-DEOSSOPVSA-O. The full InChI is InChI=1S/C26H31ClN4O2/c1-18(2)31(13-7-4-8-14-31)26(33)29-17-24(19-9-5-3-6-10-19)30-25(32)20-11-12-21-22(27)16-28-23(21)15-20/h3,5-6,9-12,15-16,18,24H,4,7-8,13-14,17H2,1-2H3,(H2-,28,29,30,32,33)/p+1/t24-/m0/s1.
What are the key properties of 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide?
3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide has a molecular weight of 468.02 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-phenyl-2-[(1-propan-2-ylpiperidin-1-ium-1-carbonyl)amino]ethyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 20790082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).