3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C29H22ClFN4O2 — CID 146350107

IUPAC3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(-c3ccccc3Cl)cc12
InChIInChI=1S/C29H22ClFN4O2/c1-14(2)24-25(17-8-10-33-28-20(17)13-23(34-28)18-5-3-4-6-21(18)30)27(29(36)37)35-26(24)19-11-15(31)12-22-16(19)7-9-32-22/h3-14,32,35H,1-2H3,(H,33,34)(H,36,37)
InChIKeyYHQUWXZNMBIGOC-UHFFFAOYSA-N
MW512.97 g/mol
LogP7.99
Rot. Bonds5

About 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350107) has the molecular formula C29H22ClFN4O2 and a molecular weight of 512.97 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350107
Molecular FormulaC29H22ClFN4O2
Molecular Weight512.97 g/mol
Exact Mass512.14
IUPAC Name3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(-c3ccccc3Cl)cc12
InChIInChI=1S/C29H22ClFN4O2/c1-14(2)24-25(17-8-10-33-28-20(17)13-23(34-28)18-5-3-4-6-21(18)30)27(29(36)37)35-26(24)19-11-15(31)12-22-16(19)7-9-32-22/h3-14,32,35H,1-2H3,(H,33,34)(H,36,37)
InChIKeyYHQUWXZNMBIGOC-UHFFFAOYSA-N
XLogP7.99
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350107) is 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1ccnc2[nH]c(-c3ccccc3Cl)cc12.
What is the InChIKey of 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is YHQUWXZNMBIGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN4O2/c1-14(2)24-25(17-8-10-33-28-20(17)13-23(34-28)18-5-3-4-6-21(18)30)27(29(36)37)35-26(24)19-11-15(31)12-22-16(19)7-9-32-22/h3-14,32,35H,1-2H3,(H,33,34)(H,36,37).
What are the key properties of 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 512.97 g/mol, XLogP of 7.99, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).