2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid

C24H26N4O3 — CID 135308173

IUPAC2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid
SMILESC=CC(=O)N1CCC(n2cc(CCCC)c3cnc(-c4cc(C(=O)O)ccn4)cc32)C1
InChIInChI=1S/C24H26N4O3/c1-3-5-6-17-14-28(18-8-10-27(15-18)23(29)4-2)22-12-21(26-13-19(17)22)20-11-16(24(30)31)7-9-25-20/h4,7,9,11-14,18H,2-3,5-6,8,10,15H2,1H3,(H,30,31)
InChIKeyZJRGDCBODIDQFP-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.10
Rot. Bonds7

About 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid

2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid (PubChem CID 135308173) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid
PubChem CID135308173
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid
SMILESC=CC(=O)N1CCC(n2cc(CCCC)c3cnc(-c4cc(C(=O)O)ccn4)cc32)C1
InChIInChI=1S/C24H26N4O3/c1-3-5-6-17-14-28(18-8-10-27(15-18)23(29)4-2)22-12-21(26-13-19(17)22)20-11-16(24(30)31)7-9-25-20/h4,7,9,11-14,18H,2-3,5-6,8,10,15H2,1H3,(H,30,31)
InChIKeyZJRGDCBODIDQFP-UHFFFAOYSA-N
XLogP4.10
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid (CID 135308173) is 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid is C=CC(=O)N1CCC(n2cc(CCCC)c3cnc(-c4cc(C(=O)O)ccn4)cc32)C1.
What is the InChIKey of 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid?
The InChIKey is ZJRGDCBODIDQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-5-6-17-14-28(18-8-10-27(15-18)23(29)4-2)22-12-21(26-13-19(17)22)20-11-16(24(30)31)7-9-25-20/h4,7,9,11-14,18H,2-3,5-6,8,10,15H2,1H3,(H,30,31).
What are the key properties of 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid?
2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid has a molecular weight of 418.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 135308173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).