3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide

C26H27ClN4O4 — CID 162120711

IUPAC3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCCOC2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIInChI=1S/C26H27ClN4O4/c27-21-15-28-23-14-16(6-11-19(21)23)24(32)30-22-5-2-1-4-20(22)25(33)29-17-7-9-18(10-8-17)31-12-3-13-35-26(31)34/h6-11,14-15,20,22,28H,1-5,12-13H2,(H,29,33)(H,30,32)/t20-,22+/m0/s1
InChIKeyZHJFHVALPXZKOJ-RBBKRZOGSA-N
MW494.98 g/mol
LogP5.10
Rot. Bonds5

About 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide

3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide (PubChem CID 162120711) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide
PubChem CID162120711
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCCOC2=O)cc1)c1ccc2c(Cl)c[nH]c2c1
InChIInChI=1S/C26H27ClN4O4/c27-21-15-28-23-14-16(6-11-19(21)23)24(32)30-22-5-2-1-4-20(22)25(33)29-17-7-9-18(10-8-17)31-12-3-13-35-26(31)34/h6-11,14-15,20,22,28H,1-5,12-13H2,(H,29,33)(H,30,32)/t20-,22+/m0/s1
InChIKeyZHJFHVALPXZKOJ-RBBKRZOGSA-N
XLogP5.10
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(1R,2S)-2-[[4-(3-oxomorpholin-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 11202747
3-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide
CID 11641494
3-chloro-N-[(1R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 58896263
3-chloro-N-[3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]piperidin-4-yl]-1H-indole-6-carboxamide
CID 11598427
N-[(7R,7aS)-1-oxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-7-yl]-3-chloro-1H-indole-6-carboxamide
CID 91569967
N-[(8R,8aS)-1-oxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-8-yl]-3-chloro-1H-indole-6-carboxamide
CID 90888077
(4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid
CID 69440994
N-[(8R,8aR)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-8-yl]-3-chloro-1H-indole-6-carboxamide
CID 91514049
3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 58714368
3-chloro-N-piperidin-4-yl-1H-indole-6-carboxamide
CID 18453185
2-(5-chloro-1H-indol-3-yl)-N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]acetamide
CID 110428874
N-(4-cyclopropylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 123386905

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide?
The IUPAC name of 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide (CID 162120711) is 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide is O=C(N[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCCOC2=O)cc1)c1ccc2c(Cl)c[nH]c2c1.
What is the InChIKey of 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide?
The InChIKey is ZHJFHVALPXZKOJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c27-21-15-28-23-14-16(6-11-19(21)23)24(32)30-22-5-2-1-4-20(22)25(33)29-17-7-9-18(10-8-17)31-12-3-13-35-26(31)34/h6-11,14-15,20,22,28H,1-5,12-13H2,(H,29,33)(H,30,32)/t20-,22+/m0/s1.
What are the key properties of 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide?
3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 162120711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).