N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H24ClN3O3 — CID 55676497

IUPACN-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1C(C(=O)Nc2ccc(Cl)c(C#N)c2)CC2CCCCC21
InChIInChI=1S/C24H24ClN3O3/c1-31-22-9-5-3-7-18(22)24(30)28-20-8-4-2-6-15(20)13-21(28)23(29)27-17-10-11-19(25)16(12-17)14-26/h3,5,7,9-12,15,20-21H,2,4,6,8,13H2,1H3,(H,27,29)
InChIKeyNMTZHNVLPBGSNV-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.63
Rot. Bonds4

About N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 55676497) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID55676497
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC NameN-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOc1ccccc1C(=O)N1C(C(=O)Nc2ccc(Cl)c(C#N)c2)CC2CCCCC21
InChIInChI=1S/C24H24ClN3O3/c1-31-22-9-5-3-7-18(22)24(30)28-20-8-4-2-6-15(20)13-21(28)23(29)27-17-10-11-19(25)16(12-17)14-26/h3,5,7,9-12,15,20-21H,2,4,6,8,13H2,1H3,(H,27,29)
InChIKeyNMTZHNVLPBGSNV-UHFFFAOYSA-N
XLogP4.63
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxybenzoyl)-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 42958677
N-[4-(cyanomethyl)phenyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676462
N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676135
ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 55676683
(2S,3aR,7aS)-1-(2-methoxybenzoyl)-N-[(1R,2S)-2-methylcyclohexyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98785907
methyl 2-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55645459
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676565
N-[2-(2-ethylanilino)-2-oxoethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645485
N-[2-(3-fluorophenoxy)ethyl]-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676479
[(2S,3aS,7aS)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 154876808
1-(2-methoxybenzoyl)-N-methyl-N-phenyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645577
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55645756

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 55676497) is N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COc1ccccc1C(=O)N1C(C(=O)Nc2ccc(Cl)c(C#N)c2)CC2CCCCC21.
What is the InChIKey of N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is NMTZHNVLPBGSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-31-22-9-5-3-7-18(22)24(30)28-20-8-4-2-6-15(20)13-21(28)23(29)27-17-10-11-19(25)16(12-17)14-26/h3,5,7,9-12,15,20-21H,2,4,6,8,13H2,1H3,(H,27,29).
What are the key properties of N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 437.93 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-cyanophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 55676497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).