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

C22H32N4O2 — CID 119310674

IUPACN-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C22H32N4O2/c27-21(20-15-16-7-3-4-8-19(16)25-20)23-17-9-11-18(12-10-17)24-22(28)26-13-5-1-2-6-14-26/h9-12,16,19-20,25H,1-8,13-15H2,(H,23,27)(H,24,28)
InChIKeyYUJSWNGMAAWGJE-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.95
Rot. Bonds3

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

N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119310674) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119310674
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC NameN-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)C1CC2CCCCC2N1
InChIInChI=1S/C22H32N4O2/c27-21(20-15-16-7-3-4-8-19(16)25-20)23-17-9-11-18(12-10-17)24-22(28)26-13-5-1-2-6-14-26/h9-12,16,19-20,25H,1-8,13-15H2,(H,23,27)(H,24,28)
InChIKeyYUJSWNGMAAWGJE-UHFFFAOYSA-N
XLogP3.95
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119862123
N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119319693
N-[1-(phenylcarbamoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276912
N-[4-(phenylcarbamoylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277181
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoate
CID 119262165
N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119300488
N-[4-(2-morpholin-4-ylethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119860942
N-[4-(phenylcarbamoyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119307798
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276622
N-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43103078
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119885308
N-[4-(cyanomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43709053

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119310674) is N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(Nc1ccc(NC(=O)N2CCCCCC2)cc1)C1CC2CCCCC2N1.
What is the InChIKey of N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is YUJSWNGMAAWGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c27-21(20-15-16-7-3-4-8-19(16)25-20)23-17-9-11-18(12-10-17)24-22(28)26-13-5-1-2-6-14-26/h9-12,16,19-20,25H,1-8,13-15H2,(H,23,27)(H,24,28).
What are the key properties of N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonylamino)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119310674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).