(3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

C19H28N2O3 — CID 99853495

IUPAC(3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCc2ccccc2OCCO)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H28N2O3/c1-14-13-21(17-8-4-3-7-16(14)17)19(23)20-12-15-6-2-5-9-18(15)24-11-10-22/h2,5-6,9,14,16-17,22H,3-4,7-8,10-13H2,1H3,(H,20,23)/t14-,16+,17-/m1/s1
InChIKeyQWMMBEOSNZQNNA-HYVNUMGLSA-N
MW332.44 g/mol
LogP2.78
Rot. Bonds5

About (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

(3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 99853495) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID99853495
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCc2ccccc2OCCO)[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C19H28N2O3/c1-14-13-21(17-8-4-3-7-16(14)17)19(23)20-12-15-6-2-5-9-18(15)24-11-10-22/h2,5-6,9,14,16-17,22H,3-4,7-8,10-13H2,1H3,(H,20,23)/t14-,16+,17-/m1/s1
InChIKeyQWMMBEOSNZQNNA-HYVNUMGLSA-N
XLogP2.78
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide with MolForge

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Related Compounds

N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 111459230
3-[[2-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1-(2-methylcyclohexyl)urea
CID 111459234
N-[[2-(2-hydroxyethoxy)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71868134
(2S)-2-(2-hydroxyethyl)-N-[(2-propoxyphenyl)methyl]piperidine-1-carboxamide
CID 125444999
2-(2-hydroxyethyl)-N-[(2-propoxyphenyl)methyl]piperidine-1-carboxamide
CID 122568396
N-[[2-(2-hydroxyethoxy)phenyl]methyl]-2,2-dimethylpyrrolidine-1-carboxamide
CID 111459270
N-[(2-ethoxyphenyl)methyl]-2-methylpiperidine-1-carboxamide
CID 47376286
1-(cyclopropylmethyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111457988
1-(2-ethylcyclohexyl)-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111458038
3-hydroxy-N-[[2-(3-methylbutoxy)phenyl]methyl]piperidine-1-carboxamide
CID 110922264
1,1-diethyl-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111459245
4-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 126772601

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 99853495) is (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is C[C@@H]1CN(C(=O)NCc2ccccc2OCCO)[C@@H]2CCCC[C@@H]12.
What is the InChIKey of (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is QWMMBEOSNZQNNA-HYVNUMGLSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-13-21(17-8-4-3-7-16(14)17)19(23)20-12-15-6-2-5-9-18(15)24-11-10-22/h2,5-6,9,14,16-17,22H,3-4,7-8,10-13H2,1H3,(H,20,23)/t14-,16+,17-/m1/s1.
What are the key properties of (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
(3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 99853495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).