3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid

C33H26N4O3S — CID 68936472

IUPAC3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3cn(Cc4cncs4)c4cnccc34)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C33H26N4O3S/c38-33(39)32-26(11-5-15-40-30-12-3-7-21-6-1-2-8-23(21)30)25-9-4-10-27(31(25)36-32)28-19-37(18-22-16-35-20-41-22)29-17-34-14-13-24(28)29/h1-4,6-10,12-14,16-17,19-20,36H,5,11,15,18H2,(H,38,39)
InChIKeyQENJWURYKWGZJO-UHFFFAOYSA-N
MW558.66 g/mol
LogP7.55
Rot. Bonds9

About 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid (PubChem CID 68936472) has the molecular formula C33H26N4O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid
PubChem CID68936472
Molecular FormulaC33H26N4O3S
Molecular Weight558.66 g/mol
Exact Mass558.17
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3cn(Cc4cncs4)c4cnccc34)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C33H26N4O3S/c38-33(39)32-26(11-5-15-40-30-12-3-7-21-6-1-2-8-23(21)30)25-9-4-10-27(31(25)36-32)28-19-37(18-22-16-35-20-41-22)29-17-34-14-13-24(28)29/h1-4,6-10,12-14,16-17,19-20,36H,5,11,15,18H2,(H,38,39)
InChIKeyQENJWURYKWGZJO-UHFFFAOYSA-N
XLogP7.55
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid (CID 68936472) is 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(-c3cn(Cc4cncs4)c4cnccc34)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid?
The InChIKey is QENJWURYKWGZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O3S/c38-33(39)32-26(11-5-15-40-30-12-3-7-21-6-1-2-8-23(21)30)25-9-4-10-27(31(25)36-32)28-19-37(18-22-16-35-20-41-22)29-17-34-14-13-24(28)29/h1-4,6-10,12-14,16-17,19-20,36H,5,11,15,18H2,(H,38,39).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid has a molecular weight of 558.66 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-7-[1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68936472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).