2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide

C24H28N4O — CID 10293659

IUPAC2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc3[nH]cc(CCN)c23)c1
InChIInChI=1S/C24H28N4O/c1-16(2)13-21(24(29)27-12-11-26)18-6-3-5-17(14-18)20-7-4-8-22-23(20)19(9-10-25)15-28-22/h3-8,14-16,21,28H,9-10,12-13,25H2,1-2H3,(H,27,29)
InChIKeyDUODINBLSVJYNI-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.11
Rot. Bonds8

About 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide

2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 10293659) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID10293659
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc3[nH]cc(CCN)c23)c1
InChIInChI=1S/C24H28N4O/c1-16(2)13-21(24(29)27-12-11-26)18-6-3-5-17(14-18)20-7-4-8-22-23(20)19(9-10-25)15-28-22/h3-8,14-16,21,28H,9-10,12-13,25H2,1-2H3,(H,27,29)
InChIKeyDUODINBLSVJYNI-UHFFFAOYSA-N
XLogP4.11
TPSA94.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
N-(cyanomethyl)-2-[3-(4,5-dichloro-1H-imidazol-2-yl)phenyl]-4-methylpentanamide
CID 18628746
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
CID 87717486
(2R)-N-(cyanomethyl)-2-[3-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]phenyl]-4-methylpentanamide
CID 59040872
tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 18628847
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
CID 172682550
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
(2R)-N-(cyanomethyl)-4-methyl-2-[3-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]pentanamide
CID 59040852

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (CID 10293659) is 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc3[nH]cc(CCN)c23)c1.
What is the InChIKey of 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is DUODINBLSVJYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-16(2)13-21(24(29)27-12-11-26)18-6-3-5-17(14-18)20-7-4-8-22-23(20)19(9-10-25)15-28-22/h3-8,14-16,21,28H,9-10,12-13,25H2,1-2H3,(H,27,29).
What are the key properties of 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 388.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-aminoethyl)-1H-indol-4-yl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 10293659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).