N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C21H31ClN4O2 — CID 119300488

IUPACN-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cccc(NC(=O)N2CCCC2)c1)C1CC2CCCCC2N1
InChIInChI=1S/C21H30N4O2.ClH/c26-20(19-13-16-7-1-2-9-18(16)24-19)22-14-15-6-5-8-17(12-15)23-21(27)25-10-3-4-11-25;/h5-6,8,12,16,18-19,24H,1-4,7,9-11,13-14H2,(H,22,26)(H,23,27);1H
InChIKeyALFRLOQVTPUYQC-UHFFFAOYSA-N
MW406.96 g/mol
LogP3.27
Rot. Bonds4

About N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119300488) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119300488
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC NameN-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCc1cccc(NC(=O)N2CCCC2)c1)C1CC2CCCCC2N1
InChIInChI=1S/C21H30N4O2.ClH/c26-20(19-13-16-7-1-2-9-18(16)24-19)22-14-15-6-5-8-17(12-15)23-21(27)25-10-3-4-11-25;/h5-6,8,12,16,18-19,24H,1-4,7,9-11,13-14H2,(H,22,26)(H,23,27);1H
InChIKeyALFRLOQVTPUYQC-UHFFFAOYSA-N
XLogP3.27
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119861012
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
N-[(3-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43515239
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310674
N-[(3-sulfamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293676
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
N-[(3-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119313008
N-[1-(phenylcarbamoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276912
N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119841546
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
CID 119325626

Frequently Asked Questions

What is the IUPAC name of N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119300488) is N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCc1cccc(NC(=O)N2CCCC2)c1)C1CC2CCCCC2N1.
What is the InChIKey of N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is ALFRLOQVTPUYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c26-20(19-13-16-7-1-2-9-18(16)24-19)22-14-15-6-5-8-17(12-15)23-21(27)25-10-3-4-11-25;/h5-6,8,12,16,18-19,24H,1-4,7,9-11,13-14H2,(H,22,26)(H,23,27);1H.
What are the key properties of N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119300488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).