[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride

C21H30ClN3O2 — CID 119485168

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)C1
InChIInChI=1S/C21H29N3O2.ClH/c22-13-15-10-11-23(14-15)21(26)19-12-17-8-4-5-9-18(17)24(19)20(25)16-6-2-1-3-7-16;/h1-3,6-7,15,17-19H,4-5,8-14,22H2;1H
InChIKeyNLPSHQSXSQVFEN-UHFFFAOYSA-N
MW391.94 g/mol
LogP2.69
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride (PubChem CID 119485168) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride
PubChem CID119485168
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)C1
InChIInChI=1S/C21H29N3O2.ClH/c22-13-15-10-11-23(14-15)21(26)19-12-17-8-4-5-9-18(17)24(19)20(25)16-6-2-1-3-7-16;/h1-3,6-7,15,17-19H,4-5,8-14,22H2;1H
InChIKeyNLPSHQSXSQVFEN-UHFFFAOYSA-N
XLogP2.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354443
(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544723
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)piperidine-4-carboxamide
CID 119109669
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-difluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methanone
CID 119486758
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone
CID 120660054
N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119654629
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(2R)-1-benzylpiperidin-2-yl]methanone
CID 124781007
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119487072
[3-(aminomethyl)pyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81479336
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride (CID 119485168) is [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride is Cl.NCC1CCN(C(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride?
The InChIKey is NLPSHQSXSQVFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.ClH/c22-13-15-10-11-23(14-15)21(26)19-12-17-8-4-5-9-18(17)24(19)20(25)16-6-2-1-3-7-16;/h1-3,6-7,15,17-19H,4-5,8-14,22H2;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119485168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).