(2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C20H30N2O3 — CID 97235183

IUPAC(2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2)c1
InChIInChI=1S/C20H30N2O3/c1-2-24-10-11-25-14-15-6-5-8-17(12-15)21-20(23)19-13-16-7-3-4-9-18(16)22-19/h5-6,8,12,16,18-19,22H,2-4,7,9-11,13-14H2,1H3,(H,21,23)/t16-,18+,19+/m1/s1
InChIKeyZDHJCIIHQHXDQI-NEWSRXKRSA-N
MW346.47 g/mol
LogP3.10
Rot. Bonds8

About (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

(2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 97235183) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID97235183
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2)c1
InChIInChI=1S/C20H30N2O3/c1-2-24-10-11-25-14-15-6-5-8-17(12-15)21-20(23)19-13-16-7-3-4-9-18(16)22-19/h5-6,8,12,16,18-19,22H,2-4,7,9-11,13-14H2,1H3,(H,21,23)/t16-,18+,19+/m1/s1
InChIKeyZDHJCIIHQHXDQI-NEWSRXKRSA-N
XLogP3.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119286246
N-(3-propoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284767
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119899026
3-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119722895
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119872337
N-(3-chloro-4-ethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119285013
N-[3-(dimethylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119262810
N-[3-(2-methoxyphenyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119281223
N-[3-(phenylsulfamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119283949
N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119284193

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 97235183) is (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CCOCCOCc1cccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2)c1.
What is the InChIKey of (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is ZDHJCIIHQHXDQI-NEWSRXKRSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-2-24-10-11-25-14-15-6-5-8-17(12-15)21-20(23)19-13-16-7-3-4-9-18(16)22-19/h5-6,8,12,16,18-19,22H,2-4,7,9-11,13-14H2,1H3,(H,21,23)/t16-,18+,19+/m1/s1.
What are the key properties of (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
(2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 97235183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).