N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C19H19BrN4O — CID 138997330

IUPACN-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC1CCN(c2cccc(Br)c2)C1)c1c[nH]c2ncccc12
InChIInChI=1S/C19H19BrN4O/c20-14-3-1-4-15(9-14)24-8-6-13(12-24)10-23-19(25)17-11-22-18-16(17)5-2-7-21-18/h1-5,7,9,11,13H,6,8,10,12H2,(H,21,22)(H,23,25)
InChIKeyJGLRPGXNNHQDGO-UHFFFAOYSA-N
MW399.29 g/mol
LogP3.58
Rot. Bonds4

About N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 138997330) has the molecular formula C19H19BrN4O and a molecular weight of 399.29 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID138997330
Molecular FormulaC19H19BrN4O
Molecular Weight399.29 g/mol
Exact Mass398.07
IUPAC NameN-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC1CCN(c2cccc(Br)c2)C1)c1c[nH]c2ncccc12
InChIInChI=1S/C19H19BrN4O/c20-14-3-1-4-15(9-14)24-8-6-13(12-24)10-23-19(25)17-11-22-18-16(17)5-2-7-21-18/h1-5,7,9,11,13H,6,8,10,12H2,(H,21,22)(H,23,25)
InChIKeyJGLRPGXNNHQDGO-UHFFFAOYSA-N
XLogP3.58
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 138997330) is N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(NCC1CCN(c2cccc(Br)c2)C1)c1c[nH]c2ncccc12.
What is the InChIKey of N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is JGLRPGXNNHQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O/c20-14-3-1-4-15(9-14)24-8-6-13(12-24)10-23-19(25)17-11-22-18-16(17)5-2-7-21-18/h1-5,7,9,11,13H,6,8,10,12H2,(H,21,22)(H,23,25).
What are the key properties of N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 399.29 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 138997330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).