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

C20H30ClN3O2 — CID 119287350

IUPACN-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCCCNC(=O)c1cccc(CNC(=O)C2CC3CCCCC3N2)c1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-2-10-21-19(24)16-8-5-6-14(11-16)13-22-20(25)18-12-15-7-3-4-9-17(15)23-18;/h5-6,8,11,15,17-18,23H,2-4,7,9-10,12-13H2,1H3,(H,21,24)(H,22,25);1H
InChIKeyRDWMONXZVKNAGL-UHFFFAOYSA-N
MW379.93 g/mol
LogP2.79
Rot. Bonds6

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

N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119287350) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119287350
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC NameN-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCCCNC(=O)c1cccc(CNC(=O)C2CC3CCCCC3N2)c1.Cl
InChIInChI=1S/C20H29N3O2.ClH/c1-2-10-21-19(24)16-8-5-6-14(11-16)13-22-20(25)18-12-15-7-3-4-9-17(15)23-18;/h5-6,8,11,15,17-18,23H,2-4,7,9-10,12-13H2,1H3,(H,21,24)(H,22,25);1H
InChIKeyRDWMONXZVKNAGL-UHFFFAOYSA-N
XLogP2.79
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119287317
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119331909
N-[[3-(propylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119287366
N-[(3-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
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-[(3-sulfamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293676
methyl 2-[3-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)methyl]phenoxy]acetate;hydrochloride
CID 119325626
N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119861012
N-[2-[(4-methylbenzoyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119299582
N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119300488
N-[[3-(propylcarbamoyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 119287347

Frequently Asked Questions

What is the IUPAC name of N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119287350) is N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CCCNC(=O)c1cccc(CNC(=O)C2CC3CCCCC3N2)c1.Cl.
What is the InChIKey of N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is RDWMONXZVKNAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.ClH/c1-2-10-21-19(24)16-8-5-6-14(11-16)13-22-20(25)18-12-15-7-3-4-9-17(15)23-18;/h5-6,8,11,15,17-18,23H,2-4,7,9-10,12-13H2,1H3,(H,21,24)(H,22,25);1H.
What are the key properties of N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119287350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).