N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide

C33H28N4O2 — CID 91359964

IUPACN-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide
SMILESO=C(NCCC1=CCCC=N1)c1ccc2[nH]c(-c3ccc[nH]c3=O)c(-c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C33H28N4O2/c38-32(36-20-17-26-9-4-5-18-34-26)25-15-16-29-28(21-25)30(31(37-29)27-10-6-19-35-33(27)39)24-13-11-23(12-14-24)22-7-2-1-3-8-22/h1-3,6-16,18-19,21,37H,4-5,17,20H2,(H,35,39)(H,36,38)
InChIKeyGQQRXCBGQDOPJE-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.73
Rot. Bonds7

About N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide

N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide (PubChem CID 91359964) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide
PubChem CID91359964
Molecular FormulaC33H28N4O2
Molecular Weight512.61 g/mol
Exact Mass512.22
IUPAC NameN-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide
SMILESO=C(NCCC1=CCCC=N1)c1ccc2[nH]c(-c3ccc[nH]c3=O)c(-c3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C33H28N4O2/c38-32(36-20-17-26-9-4-5-18-34-26)25-15-16-29-28(21-25)30(31(37-29)27-10-6-19-35-33(27)39)24-13-11-23(12-14-24)22-7-2-1-3-8-22/h1-3,6-16,18-19,21,37H,4-5,17,20H2,(H,35,39)(H,36,38)
InChIKeyGQQRXCBGQDOPJE-UHFFFAOYSA-N
XLogP6.73
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide (CID 91359964) is N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide is O=C(NCCC1=CCCC=N1)c1ccc2[nH]c(-c3ccc[nH]c3=O)c(-c3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide?
The InChIKey is GQQRXCBGQDOPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2/c38-32(36-20-17-26-9-4-5-18-34-26)25-15-16-29-28(21-25)30(31(37-29)27-10-6-19-35-33(27)39)24-13-11-23(12-14-24)22-7-2-1-3-8-22/h1-3,6-16,18-19,21,37H,4-5,17,20H2,(H,35,39)(H,36,38).
What are the key properties of N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide?
N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydropyridin-6-yl)ethyl]-2-(2-oxo-1H-pyridin-3-yl)-3-(4-phenylphenyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 91359964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).