3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C21H16ClN3O3S — CID 71281502

IUPAC3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)c1[nH]c2ncccc2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O3S/c22-13-4-6-14(7-5-13)29-19-15-2-1-9-23-20(15)25-18(19)21(28)24-11-12-3-8-16(26)17(27)10-12/h1-10,26-27H,11H2,(H,23,25)(H,24,28)
InChIKeyUYWDVHNQKVXGAX-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.71
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 71281502) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID71281502
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(O)c(O)c1)c1[nH]c2ncccc2c1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O3S/c22-13-4-6-14(7-5-13)29-19-15-2-1-9-23-20(15)25-18(19)21(28)24-11-12-3-8-16(26)17(27)10-12/h1-10,26-27H,11H2,(H,23,25)(H,24,28)
InChIKeyUYWDVHNQKVXGAX-UHFFFAOYSA-N
XLogP4.71
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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1-[4-[3-(4-chlorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-2,2,2-trifluoroethanol
CID 54591436
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2-carboxamide
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CID 141325357
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
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3-(4-chlorophenyl)sulfanyl-2-(1-methylindol-5-yl)-1H-pyrrolo[2,3-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 71281502) is 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is O=C(NCc1ccc(O)c(O)c1)c1[nH]c2ncccc2c1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is UYWDVHNQKVXGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c22-13-4-6-14(7-5-13)29-19-15-2-1-9-23-20(15)25-18(19)21(28)24-11-12-3-8-16(26)17(27)10-12/h1-10,26-27H,11H2,(H,23,25)(H,24,28).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 425.90 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[(3,4-dihydroxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 71281502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).