1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H34ClN3O3 — CID 86950918

IUPAC1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(CCN1CCOCC1)NC(=O)C1CC2CCCCC2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H34ClN3O3/c1-17(9-10-27-11-13-31-14-12-27)26-23(29)22-16-18-5-2-3-8-21(18)28(22)24(30)19-6-4-7-20(25)15-19/h4,6-7,15,17-18,21-22H,2-3,5,8-14,16H2,1H3,(H,26,29)
InChIKeyGXBVTZRGQHHHHP-UHFFFAOYSA-N
MW448.01 g/mol
LogP3.34
Rot. Bonds6

About 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 86950918) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID86950918
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC Name1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(CCN1CCOCC1)NC(=O)C1CC2CCCCC2N1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H34ClN3O3/c1-17(9-10-27-11-13-31-14-12-27)26-23(29)22-16-18-5-2-3-8-21(18)28(22)24(30)19-6-4-7-20(25)15-19/h4,6-7,15,17-18,21-22H,2-3,5,8-14,16H2,1H3,(H,26,29)
InChIKeyGXBVTZRGQHHHHP-UHFFFAOYSA-N
XLogP3.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(2S,3aR,7aR)-1-(3-chlorobenzoyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124736222
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
1-(3-chlorobenzoyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55979650
1-(3-chlorobenzoyl)-N-[(3-cyanophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55740460
1-(3-chlorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119425030
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154856551
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(3-oxo-1,2-dihydroinden-1-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154849388
2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 119348761
1-(3,5-dichlorobenzoyl)-N-(1-morpholin-4-ylpropan-2-yl)pyrrolidine-2-carboxamide
CID 55723327

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 86950918) is 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CC(CCN1CCOCC1)NC(=O)C1CC2CCCCC2N1C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is GXBVTZRGQHHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3/c1-17(9-10-27-11-13-31-14-12-27)26-23(29)22-16-18-5-2-3-8-21(18)28(22)24(30)19-6-4-7-20(25)15-19/h4,6-7,15,17-18,21-22H,2-3,5,8-14,16H2,1H3,(H,26,29).
What are the key properties of 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 448.01 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-N-(4-morpholin-4-ylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 86950918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).