N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide

C21H20BrN3O3 — CID 46259445

IUPACN-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCc3cccc(Br)c3)c(N3CCCC3=O)c2c1
InChIInChI=1S/C21H20BrN3O3/c1-28-15-7-8-17-16(11-15)20(25-9-3-6-18(25)26)19(24-17)21(27)23-12-13-4-2-5-14(22)10-13/h2,4-5,7-8,10-11,24H,3,6,9,12H2,1H3,(H,23,27)
InChIKeyOMKASEBAOWHVJC-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.00
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide

N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide (PubChem CID 46259445) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide
PubChem CID46259445
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC NameN-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)NCc3cccc(Br)c3)c(N3CCCC3=O)c2c1
InChIInChI=1S/C21H20BrN3O3/c1-28-15-7-8-17-16(11-15)20(25-9-3-6-18(25)26)19(24-17)21(27)23-12-13-4-2-5-14(22)10-13/h2,4-5,7-8,10-11,24H,3,6,9,12H2,1H3,(H,23,27)
InChIKeyOMKASEBAOWHVJC-UHFFFAOYSA-N
XLogP4.00
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide (CID 46259445) is N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)NCc3cccc(Br)c3)c(N3CCCC3=O)c2c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide?
The InChIKey is OMKASEBAOWHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-28-15-7-8-17-16(11-15)20(25-9-3-6-18(25)26)19(24-17)21(27)23-12-13-4-2-5-14(22)10-13/h2,4-5,7-8,10-11,24H,3,6,9,12H2,1H3,(H,23,27).
What are the key properties of N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide?
N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide has a molecular weight of 442.31 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-methoxy-3-(2-oxopyrrolidin-1-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 46259445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).