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

C21H31N3O2 — CID 119287317

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C21H31N3O2/c1-3-14(2)23-20(25)17-9-6-7-15(11-17)13-22-21(26)19-12-16-8-4-5-10-18(16)24-19/h6-7,9,11,14,16,18-19,24H,3-5,8,10,12-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyUDRQVNYXZQPSRO-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.75
Rot. Bonds6

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

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119287317) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119287317
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)C2CC3CCCCC3N2)c1
InChIInChI=1S/C21H31N3O2/c1-3-14(2)23-20(25)17-9-6-7-15(11-17)13-22-21(26)19-12-16-8-4-5-10-18(16)24-19/h6-7,9,11,14,16,18-19,24H,3-5,8,10,12-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyUDRQVNYXZQPSRO-UHFFFAOYSA-N
XLogP2.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[[3-(propylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119287350
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-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119331909
N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide
CID 94181986
N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119861012
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119719720
3-[[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]methyl]-N-butan-2-ylbenzamide
CID 119719747
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-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119300488

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119287317) is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is CCC(C)NC(=O)c1cccc(CNC(=O)C2CC3CCCCC3N2)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is UDRQVNYXZQPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-14(2)23-20(25)17-9-6-7-15(11-17)13-22-21(26)19-12-16-8-4-5-10-18(16)24-19/h6-7,9,11,14,16,18-19,24H,3-5,8,10,12-13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119287317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).