(2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C17H31N3O — CID 124709163

IUPAC(2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2)CC1
InChIInChI=1S/C17H31N3O/c1-3-20-10-8-14(9-11-20)19(2)17(21)16-12-13-6-4-5-7-15(13)18-16/h13-16,18H,3-12H2,1-2H3/t13-,15+,16-/m0/s1
InChIKeyHHSHRDJOGQTWNB-IMJJTQAJSA-N
MW293.45 g/mol
LogP1.85
Rot. Bonds3

About (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

(2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 124709163) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID124709163
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name(2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2)CC1
InChIInChI=1S/C17H31N3O/c1-3-20-10-8-14(9-11-20)19(2)17(21)16-12-13-6-4-5-7-15(13)18-16/h13-16,18H,3-12H2,1-2H3/t13-,15+,16-/m0/s1
InChIKeyHHSHRDJOGQTWNB-IMJJTQAJSA-N
XLogP1.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-ethylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119831836
N,N-dipropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262416
N-cyclopropyl-N-(2-hydroxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43579594
N,N-dibutyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43125964
N-(2-amino-2-oxoethyl)-N-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60946342
N-ethyl-N-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280649
N-(1-ethylpiperidin-4-yl)-N-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890692
N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119855579
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119266748
N-(2-methoxyethyl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280509
N-ethyl-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 54949278
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843254

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 124709163) is (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2)CC1.
What is the InChIKey of (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is HHSHRDJOGQTWNB-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-20-10-8-14(9-11-20)19(2)17(21)16-12-13-6-4-5-7-15(13)18-16/h13-16,18H,3-12H2,1-2H3/t13-,15+,16-/m0/s1.
What are the key properties of (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
(2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 293.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 124709163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).