2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide

C28H25ClFN3O2 — CID 18409575

IUPAC2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1ccc(Cl)cc1F
InChIInChI=1S/C28H25ClFN3O2/c1-28(14-20-16-31-25-8-4-3-7-23(20)25,27(34)32-15-19-10-11-21(29)13-24(19)30)33-17-22-12-18-6-2-5-9-26(18)35-22/h2-13,16,31,33H,14-15,17H2,1H3,(H,32,34)
InChIKeyMSEPZGNBWZQJBR-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.11
Rot. Bonds8

About 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide

2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide (PubChem CID 18409575) has the molecular formula C28H25ClFN3O2 and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
PubChem CID18409575
Molecular FormulaC28H25ClFN3O2
Molecular Weight489.98 g/mol
Exact Mass489.16
IUPAC Name2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1ccc(Cl)cc1F
InChIInChI=1S/C28H25ClFN3O2/c1-28(14-20-16-31-25-8-4-3-7-23(20)25,27(34)32-15-19-10-11-21(29)13-24(19)30)33-17-22-12-18-6-2-5-9-26(18)35-22/h2-13,16,31,33H,14-15,17H2,1H3,(H,32,34)
InChIKeyMSEPZGNBWZQJBR-UHFFFAOYSA-N
XLogP6.11
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide (CID 18409575) is 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide is CC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1ccc(Cl)cc1F.
What is the InChIKey of 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The InChIKey is MSEPZGNBWZQJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O2/c1-28(14-20-16-31-25-8-4-3-7-23(20)25,27(34)32-15-19-10-11-21(29)13-24(19)30)33-17-22-12-18-6-2-5-9-26(18)35-22/h2-13,16,31,33H,14-15,17H2,1H3,(H,32,34).
What are the key properties of 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide has a molecular weight of 489.98 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethylamino)-N-[(4-chloro-2-fluorophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide is sourced from PubChem (CID 18409575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).