1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid

C20H18ClN3O5S — CID 87088911

IUPAC1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid
SMILESNC(=O)c1ccc(C2(S(=O)(=O)O)CCCC2)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1
InChIInChI=1S/C20H18ClN3O5S/c21-12-8-13-15(10-24-19(13)23-9-12)17(25)14-7-11(18(22)26)3-4-16(14)20(30(27,28)29)5-1-2-6-20/h3-4,7-10H,1-2,5-6H2,(H2,22,26)(H,23,24)(H,27,28,29)
InChIKeyMHALOADZEVTIHB-UHFFFAOYSA-N
MW447.90 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid

1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid (PubChem CID 87088911) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid
PubChem CID87088911
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid
SMILESNC(=O)c1ccc(C2(S(=O)(=O)O)CCCC2)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1
InChIInChI=1S/C20H18ClN3O5S/c21-12-8-13-15(10-24-19(13)23-9-12)17(25)14-7-11(18(22)26)3-4-16(14)20(30(27,28)29)5-1-2-6-20/h3-4,7-10H,1-2,5-6H2,(H2,22,26)(H,23,24)(H,27,28,29)
InChIKeyMHALOADZEVTIHB-UHFFFAOYSA-N
XLogP3.20
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68753226
1-[4-carbamoyl-2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonic acid
CID 87088917
(3-amino-6-chloro-2-fluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 68669752
4-chloro-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorocyclohexa-2,4-dien-1-yl]benzenesulfonamide
CID 70214412
5-chloro-3-[3-[[2-cyclopropylethyl(methyl)sulfamoyl]amino]-2-fluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117169
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842
N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11189486
(2-amino-3-chlorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 106884994
2-fluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzamide
CID 68752286
1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid
CID 87088988
[5-(3-chloroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-fluorophenyl)methanone
CID 58087344
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1H-1,2,4-triazole-5-sulfonamide
CID 66646515

Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid?
The IUPAC name of 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid (CID 87088911) is 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid.
What is the SMILES notation for 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid?
The canonical SMILES for 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid is NC(=O)c1ccc(C2(S(=O)(=O)O)CCCC2)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1.
What is the InChIKey of 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid?
The InChIKey is MHALOADZEVTIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c21-12-8-13-15(10-24-19(13)23-9-12)17(25)14-7-11(18(22)26)3-4-16(14)20(30(27,28)29)5-1-2-6-20/h3-4,7-10H,1-2,5-6H2,(H2,22,26)(H,23,24)(H,27,28,29).
What are the key properties of 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid?
1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid has a molecular weight of 447.90 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamoyl-2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentane-1-sulfonic acid is sourced from PubChem (CID 87088911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).