(E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide

C35H44N4O — CID 145100143

IUPAC(E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C35H44N4O/c1-28(2)39(24-21-32-26-38-34-14-8-7-13-33(32)34)27-31-17-15-29(16-18-31)11-6-4-3-5-9-23-37-35(40)20-19-30-12-10-22-36-25-30/h7-8,10,12-20,22,25-26,28,38H,3-6,9,11,21,23-24,27H2,1-2H3,(H,37,40)/b20-19+
InChIKeyBYVYRUNLTNPTGH-FMQUCBEESA-N
MW536.76 g/mol
LogP7.34
Rot. Bonds16

About (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 145100143) has the molecular formula C35H44N4O and a molecular weight of 536.76 g/mol. Its IUPAC name is (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID145100143
Molecular FormulaC35H44N4O
Molecular Weight536.76 g/mol
Exact Mass536.35
IUPAC Name(E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C35H44N4O/c1-28(2)39(24-21-32-26-38-34-14-8-7-13-33(32)34)27-31-17-15-29(16-18-31)11-6-4-3-5-9-23-37-35(40)20-19-30-12-10-22-36-25-30/h7-8,10,12-20,22,25-26,28,38H,3-6,9,11,21,23-24,27H2,1-2H3,(H,37,40)/b20-19+
InChIKeyBYVYRUNLTNPTGH-FMQUCBEESA-N
XLogP7.34
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 57.34
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-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide (CID 145100143) is (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(CCCCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is BYVYRUNLTNPTGH-FMQUCBEESA-N. The full InChI is InChI=1S/C35H44N4O/c1-28(2)39(24-21-32-26-38-34-14-8-7-13-33(32)34)27-31-17-15-29(16-18-31)11-6-4-3-5-9-23-37-35(40)20-19-30-12-10-22-36-25-30/h7-8,10,12-20,22,25-26,28,38H,3-6,9,11,21,23-24,27H2,1-2H3,(H,37,40)/b20-19+.
What are the key properties of (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 536.76 g/mol, XLogP of 7.34, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-[4-[[2-(1H-indol-3-yl)ethyl-propan-2-ylamino]methyl]phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 145100143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).