3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid

C18H16ClN3O4S — CID 87538645

IUPAC3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C18H16ClN3O4S/c19-17-5-4-16-15(21-17)10-12(1-6-18(23)24)22(16)27(25,26)13-2-3-14-11(9-13)7-8-20-14/h2-5,9-10,20H,1,6-8H2,(H,23,24)
InChIKeySJMVHRPABMVEML-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.91
Rot. Bonds5

About 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid

3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid (PubChem CID 87538645) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
PubChem CID87538645
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C18H16ClN3O4S/c19-17-5-4-16-15(21-17)10-12(1-6-18(23)24)22(16)27(25,26)13-2-3-14-11(9-13)7-8-20-14/h2-5,9-10,20H,1,6-8H2,(H,23,24)
InChIKeySJMVHRPABMVEML-UHFFFAOYSA-N
XLogP2.91
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid (CID 87538645) is 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid is O=C(O)CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCN2.
What is the InChIKey of 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The InChIKey is SJMVHRPABMVEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c19-17-5-4-16-15(21-17)10-12(1-6-18(23)24)22(16)27(25,26)13-2-3-14-11(9-13)7-8-20-14/h2-5,9-10,20H,1,6-8H2,(H,23,24).
What are the key properties of 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid has a molecular weight of 405.86 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 87538645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).