N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide

C20H20BrN3O — CID 42883946

IUPACN-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C20H20BrN3O/c21-16-6-7-18-15(10-16)11-19(23-18)20(25)22-17-8-9-24(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17,23H,8-9,12-13H2,(H,22,25)
InChIKeyYLSZCZUBFXXQNP-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.93
Rot. Bonds4

About N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide

N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide (PubChem CID 42883946) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide
PubChem CID42883946
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C20H20BrN3O/c21-16-6-7-18-15(10-16)11-19(23-18)20(25)22-17-8-9-24(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17,23H,8-9,12-13H2,(H,22,25)
InChIKeyYLSZCZUBFXXQNP-UHFFFAOYSA-N
XLogP3.93
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide (CID 42883946) is N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide is O=C(NC1CCN(Cc2ccccc2)C1)c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide?
The InChIKey is YLSZCZUBFXXQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c21-16-6-7-18-15(10-16)11-19(23-18)20(25)22-17-8-9-24(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17,23H,8-9,12-13H2,(H,22,25).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide has a molecular weight of 398.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-5-bromo-1H-indole-2-carboxamide is sourced from PubChem (CID 42883946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).