(E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C32H38N4O — CID 145100137

IUPAC(E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C32H38N4O/c1-25(2)36(24-29-22-35-31-12-6-5-11-30(29)31)23-28-15-13-26(14-16-28)9-4-3-7-20-34-32(37)18-17-27-10-8-19-33-21-27/h5-6,8,10-19,21-22,25,35H,3-4,7,9,20,23-24H2,1-2H3,(H,34,37)/b18-17+
InChIKeyRPLPUMDDXYUBQD-ISLYRVAYSA-N
MW494.68 g/mol
LogP6.52
Rot. Bonds13

About (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 145100137) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID145100137
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC Name(E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C32H38N4O/c1-25(2)36(24-29-22-35-31-12-6-5-11-30(29)31)23-28-15-13-26(14-16-28)9-4-3-7-20-34-32(37)18-17-27-10-8-19-33-21-27/h5-6,8,10-19,21-22,25,35H,3-4,7,9,20,23-24H2,1-2H3,(H,34,37)/b18-17+
InChIKeyRPLPUMDDXYUBQD-ISLYRVAYSA-N
XLogP6.52
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[4-[2-[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]ethyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 145100142
(E)-N-[4-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenoxy]butyl]-3-pyridin-3-ylprop-2-enamide
CID 145100168
(E)-N-[3-[4-[[ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]propyl]-3-pyridin-3-ylprop-2-enamide
CID 145100169
(E)-N-[5-[4-[[propan-2-yl-[2-[6-(trifluoromethyl)-1H-indol-3-yl]ethyl]amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 145100165
(E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 145100156
(E)-N-[5-[4-(phenylsulfamoyl)phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155540057
(Z)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595400
(E)-N-[2-(4-propan-2-yloxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 33159916
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
(E)-N-(5-hydroxy-4-methylpentyl)-3-pyridin-3-ylprop-2-enamide
CID 113340817
(E)-N-[6-[methyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 46235692
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51164019

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 145100137) is (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is RPLPUMDDXYUBQD-ISLYRVAYSA-N. The full InChI is InChI=1S/C32H38N4O/c1-25(2)36(24-29-22-35-31-12-6-5-11-30(29)31)23-28-15-13-26(14-16-28)9-4-3-7-20-34-32(37)18-17-27-10-8-19-33-21-27/h5-6,8,10-19,21-22,25,35H,3-4,7,9,20,23-24H2,1-2H3,(H,34,37)/b18-17+.
What are the key properties of (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 494.68 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[1H-indol-3-ylmethyl(propan-2-yl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 145100137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).