1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide

C26H27N3O3 — CID 67248020

IUPAC1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide
SMILESCc1oc2ccccc2c1C(=O)NC(CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C26H27N3O3/c1-18-24(21-11-6-7-13-23(21)32-18)26(31)28-20(17-19-9-4-3-5-10-19)14-15-27-25(30)22-12-8-16-29(22)2/h3-13,16,20H,14-15,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyMCTFQNKPIOAAOK-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.24
Rot. Bonds8

About 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide

1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide (PubChem CID 67248020) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide
PubChem CID67248020
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide
SMILESCc1oc2ccccc2c1C(=O)NC(CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C26H27N3O3/c1-18-24(21-11-6-7-13-23(21)32-18)26(31)28-20(17-19-9-4-3-5-10-19)14-15-27-25(30)22-12-8-16-29(22)2/h3-13,16,20H,14-15,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyMCTFQNKPIOAAOK-UHFFFAOYSA-N
XLogP4.24
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide (CID 67248020) is 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide is Cc1oc2ccccc2c1C(=O)NC(CCNC(=O)c1cccn1C)Cc1ccccc1.
What is the InChIKey of 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide?
The InChIKey is MCTFQNKPIOAAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-24(21-11-6-7-13-23(21)32-18)26(31)28-20(17-19-9-4-3-5-10-19)14-15-27-25(30)22-12-8-16-29(22)2/h3-13,16,20H,14-15,17H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide?
1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[(2-methyl-1-benzofuran-3-carbonyl)amino]-4-phenylbutyl]pyrrole-2-carboxamide is sourced from PubChem (CID 67248020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).