N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C18H31ClN2O — CID 146759780

IUPACN-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCCC2CC(C(=O)N[C@@H](C)C3CCCCC3Cl)NC12
InChIInChI=1S/C18H31ClN2O/c1-11-6-5-7-13-10-16(21-17(11)13)18(22)20-12(2)14-8-3-4-9-15(14)19/h11-17,21H,3-10H2,1-2H3,(H,20,22)/t11?,12-,13?,14?,15?,16?,17?/m0/s1
InChIKeyFJACUNBUJJDQKL-ZICFAKEHSA-N
MW326.91 g/mol
LogP3.46
Rot. Bonds3

About N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 146759780) has the molecular formula C18H31ClN2O and a molecular weight of 326.91 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID146759780
Molecular FormulaC18H31ClN2O
Molecular Weight326.91 g/mol
Exact Mass326.21
IUPAC NameN-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCC1CCCC2CC(C(=O)N[C@@H](C)C3CCCCC3Cl)NC12
InChIInChI=1S/C18H31ClN2O/c1-11-6-5-7-13-10-16(21-17(11)13)18(22)20-12(2)14-8-3-4-9-15(14)19/h11-17,21H,3-10H2,1-2H3,(H,20,22)/t11?,12-,13?,14?,15?,16?,17?/m0/s1
InChIKeyFJACUNBUJJDQKL-ZICFAKEHSA-N
XLogP3.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-N-[1-(1-methylpyrazolidin-3-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 147438079
N-[(R)-cyclopropyl-(3-methylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 148599613
N-[(1R)-1-cyclopentylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81389607
N-[cyclopropyl-(3-ethylpiperidin-2-yl)methyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348549
7-methyl-N-[(2-methylpyrazolidin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167380536
N-[4-(dimethylamino)-1-(3-methylpiperidin-2-yl)-4-oxobutyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348686
N-[[5-(azetidin-3-ylcarbamoyl)-3-methylpiperidin-2-yl]-cyclopropylmethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348826
N-[1-(oxan-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119333944
N-(5-methylhexan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579335
N-[1-(5-methylfuran-2-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43703395
N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114202418
7-methyl-N-[4-methyl-3-(morpholin-4-ylmethyl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 167348575

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 146759780) is N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CC1CCCC2CC(C(=O)N[C@@H](C)C3CCCCC3Cl)NC12.
What is the InChIKey of N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is FJACUNBUJJDQKL-ZICFAKEHSA-N. The full InChI is InChI=1S/C18H31ClN2O/c1-11-6-5-7-13-10-16(21-17(11)13)18(22)20-12(2)14-8-3-4-9-15(14)19/h11-17,21H,3-10H2,1-2H3,(H,20,22)/t11?,12-,13?,14?,15?,16?,17?/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 326.91 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorocyclohexyl)ethyl]-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 146759780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).