5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide

C27H25ClN4O3 — CID 67188500

IUPAC5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCCCC1NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C27H25ClN4O3/c28-21-9-10-22-20(15-21)16-25(29-22)27(34)31-24-4-2-1-3-23(24)30-26(33)19-7-5-17(6-8-19)18-11-13-32(35)14-12-18/h5-16,23-24,29H,1-4H2,(H,30,33)(H,31,34)
InChIKeyIEADWKJOPJZEPP-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.59
Rot. Bonds5

About 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide

5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 67188500) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID67188500
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCCCC1NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C27H25ClN4O3/c28-21-9-10-22-20(15-21)16-25(29-22)27(34)31-24-4-2-1-3-23(24)30-26(33)19-7-5-17(6-8-19)18-11-13-32(35)14-12-18/h5-16,23-24,29H,1-4H2,(H,30,33)(H,31,34)
InChIKeyIEADWKJOPJZEPP-UHFFFAOYSA-N
XLogP4.59
TPSA100.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide
CID 11488766
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
5-chloro-N-[(1S,2R)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]-1H-indole-2-carboxamide
CID 11213659
5-chloro-N-cyclopropyl-1H-indole-2-carboxamide
CID 53016250
5-chloro-N-[(1S,2R)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]cyclohexyl]-1H-indole-2-carboxamide
CID 58822060
5-acetyl-N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822110
N-[(1S,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68907992
N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 68909270
N-[(1R,6S)-6-aminocyclohex-3-en-1-yl]-5-chloro-1H-indole-2-carboxamide
CID 18442852
5-chloro-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1H-indole-2-carboxamide
CID 154568197
N-[(4S)-1-acetyl-3-hydroxypiperidin-4-yl]-5-chloro-1H-indole-2-carboxamide
CID 163527865
[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
CID 67056497

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide (CID 67188500) is 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide is O=C(NC1CCCCC1NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccc(-c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is IEADWKJOPJZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c28-21-9-10-22-20(15-21)16-25(29-22)27(34)31-24-4-2-1-3-23(24)30-26(33)19-7-5-17(6-8-19)18-11-13-32(35)14-12-18/h5-16,23-24,29H,1-4H2,(H,30,33)(H,31,34).
What are the key properties of 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide?
5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 488.98 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67188500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).