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

C21H31N3O3 — CID 119286246

IUPACN-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C21H31N3O3/c1-2-27-12-6-11-22-20(25)16-8-5-9-17(13-16)23-21(26)19-14-15-7-3-4-10-18(15)24-19/h5,8-9,13,15,18-19,24H,2-4,6-7,10-12,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyHYXHNBXIZGJQSB-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.70
Rot. Bonds8

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

N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119286246) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119286246
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C21H31N3O3/c1-2-27-12-6-11-22-20(25)16-8-5-9-17(13-16)23-21(26)19-14-15-7-3-4-10-18(15)24-19/h5,8-9,13,15,18-19,24H,2-4,6-7,10-12,14H2,1H3,(H,22,25)(H,23,26)
InChIKeyHYXHNBXIZGJQSB-UHFFFAOYSA-N
XLogP2.70
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.70
H-Bond Donors ≤ 53
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]pyrrolidine-2-carboxamide
CID 119286258
(2S,3aR,7aS)-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 97235183
N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284421
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
3-amino-N-[3-(3-ethoxypropylcarbamoyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119717787
N-(3-propoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284767
3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-N-(3-ethoxypropyl)benzamide
CID 119717801
N-(4-ethoxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119288793
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251
N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119287350
3-[(4-aminobenzoyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119717789
3-[(2-aminoacetyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119286252

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119286246) is N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CCOCCCNC(=O)c1cccc(NC(=O)C2CC3CCCCC3N2)c1.
What is the InChIKey of N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is HYXHNBXIZGJQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-2-27-12-6-11-22-20(25)16-8-5-9-17(13-16)23-21(26)19-14-15-7-3-4-10-18(15)24-19/h5,8-9,13,15,18-19,24H,2-4,6-7,10-12,14H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethoxypropylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119286246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).