3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid

C26H22ClN3O2 — CID 87629412

IUPAC3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c(CCCn3ccc4ccnc(Cl)c43)c(C(=O)O)[nH]c12
InChIInChI=1S/C26H22ClN3O2/c1-16-6-2-3-7-18(16)19-8-4-9-20-21(23(26(31)32)29-22(19)20)10-5-14-30-15-12-17-11-13-28-25(27)24(17)30/h2-4,6-9,11-13,15,29H,5,10,14H2,1H3,(H,31,32)
InChIKeyLIUYVRZERKLGDA-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.48
Rot. Bonds6

About 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid

3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid (PubChem CID 87629412) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid
PubChem CID87629412
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid
SMILESCc1ccccc1-c1cccc2c(CCCn3ccc4ccnc(Cl)c43)c(C(=O)O)[nH]c12
InChIInChI=1S/C26H22ClN3O2/c1-16-6-2-3-7-18(16)19-8-4-9-20-21(23(26(31)32)29-22(19)20)10-5-14-30-15-12-17-11-13-28-25(27)24(17)30/h2-4,6-9,11-13,15,29H,5,10,14H2,1H3,(H,31,32)
InChIKeyLIUYVRZERKLGDA-UHFFFAOYSA-N
XLogP6.48
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid (CID 87629412) is 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid is Cc1ccccc1-c1cccc2c(CCCn3ccc4ccnc(Cl)c43)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid?
The InChIKey is LIUYVRZERKLGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-16-6-2-3-7-18(16)19-8-4-9-20-21(23(26(31)32)29-22(19)20)10-5-14-30-15-12-17-11-13-28-25(27)24(17)30/h2-4,6-9,11-13,15,29H,5,10,14H2,1H3,(H,31,32).
What are the key properties of 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid?
3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 443.93 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-chloropyrrolo[2,3-c]pyridin-1-yl)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 87629412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).