N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide

C31H33N3O2 — CID 89292729

IUPACN-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide
SMILESCCc1cc(OC)ccc1CNC(=O)c1cc(-c2ccnc(/C=C/c3ccccc3)c2)[nH]c1C(C)C
InChIInChI=1S/C31H33N3O2/c1-5-23-18-27(36-4)14-12-25(23)20-33-31(35)28-19-29(34-30(28)21(2)3)24-15-16-32-26(17-24)13-11-22-9-7-6-8-10-22/h6-19,21,34H,5,20H2,1-4H3,(H,33,35)/b13-11+
InChIKeyNKMSWTUQSXMTMP-ACCUITESSA-N
MW479.62 g/mol
LogP6.87
Rot. Bonds9

About N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide

N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide (PubChem CID 89292729) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide
PubChem CID89292729
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC NameN-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide
SMILESCCc1cc(OC)ccc1CNC(=O)c1cc(-c2ccnc(/C=C/c3ccccc3)c2)[nH]c1C(C)C
InChIInChI=1S/C31H33N3O2/c1-5-23-18-27(36-4)14-12-25(23)20-33-31(35)28-19-29(34-30(28)21(2)3)24-15-16-32-26(17-24)13-11-22-9-7-6-8-10-22/h6-19,21,34H,5,20H2,1-4H3,(H,33,35)/b13-11+
InChIKeyNKMSWTUQSXMTMP-ACCUITESSA-N
XLogP6.87
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide (CID 89292729) is N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide is CCc1cc(OC)ccc1CNC(=O)c1cc(-c2ccnc(/C=C/c3ccccc3)c2)[nH]c1C(C)C.
What is the InChIKey of N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide?
The InChIKey is NKMSWTUQSXMTMP-ACCUITESSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-5-23-18-27(36-4)14-12-25(23)20-33-31(35)28-19-29(34-30(28)21(2)3)24-15-16-32-26(17-24)13-11-22-9-7-6-8-10-22/h6-19,21,34H,5,20H2,1-4H3,(H,33,35)/b13-11+.
What are the key properties of N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide?
N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-4-methoxyphenyl)methyl]-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-2-propan-2-yl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 89292729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).