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

C33H40N4O — CID 132942960

IUPAC(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C33H40N4O/c1-26(2)37(22-19-30-24-36-32-12-6-5-11-31(30)32)25-29-15-13-27(14-16-29)9-4-3-7-21-35-33(38)18-17-28-10-8-20-34-23-28/h5-6,8,10-18,20,23-24,26,36H,3-4,7,9,19,21-22,25H2,1-2H3,(H,35,38)/b18-17+
InChIKeyLCOLHVODWMNQTK-ISLYRVAYSA-N
MW508.71 g/mol
LogP6.56
Rot. Bonds14

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

(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 132942960) has the molecular formula C33H40N4O and a molecular weight of 508.71 g/mol. Its IUPAC name is (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID132942960
Molecular FormulaC33H40N4O
Molecular Weight508.71 g/mol
Exact Mass508.32
IUPAC Name(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C33H40N4O/c1-26(2)37(22-19-30-24-36-32-12-6-5-11-31(30)32)25-29-15-13-27(14-16-29)9-4-3-7-21-35-33(38)18-17-28-10-8-20-34-23-28/h5-6,8,10-18,20,23-24,26,36H,3-4,7,9,19,21-22,25H2,1-2H3,(H,35,38)/b18-17+
InChIKeyLCOLHVODWMNQTK-ISLYRVAYSA-N
XLogP6.56
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.56
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 132942960) is (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is LCOLHVODWMNQTK-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H40N4O/c1-26(2)37(22-19-30-24-36-32-12-6-5-11-31(30)32)25-29-15-13-27(14-16-29)9-4-3-7-21-35-33(38)18-17-28-10-8-20-34-23-28/h5-6,8,10-18,20,23-24,26,36H,3-4,7,9,19,21-22,25H2,1-2H3,(H,35,38)/b18-17+.
What are the key properties of (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 508.71 g/mol, XLogP of 6.56, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 132942960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).