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

C23H19ClN4O2 — CID 146350073

IUPAC3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2ccnc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C23H19ClN4O2/c1-11(2)17-19(18-14-7-8-25-16(14)4-3-15(18)24)21(23(29)30)28-20(17)12-5-9-26-22-13(12)6-10-27-22/h3-11,25,28H,1-2H3,(H,26,27)(H,29,30)
InChIKeyIKDXZNRWJBQPAC-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.18
Rot. Bonds4

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

3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350073) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350073
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2ccnc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12
InChIInChI=1S/C23H19ClN4O2/c1-11(2)17-19(18-14-7-8-25-16(14)4-3-15(18)24)21(23(29)30)28-20(17)12-5-9-26-22-13(12)6-10-27-22/h3-11,25,28H,1-2H3,(H,26,27)(H,29,30)
InChIKeyIKDXZNRWJBQPAC-UHFFFAOYSA-N
XLogP6.18
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350073) is 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2ccnc3[nH]ccc23)[nH]c(C(=O)O)c1-c1c(Cl)ccc2[nH]ccc12.
What is the InChIKey of 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is IKDXZNRWJBQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-11(2)17-19(18-14-7-8-25-16(14)4-3-15(18)24)21(23(29)30)28-20(17)12-5-9-26-22-13(12)6-10-27-22/h3-11,25,28H,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 418.88 g/mol, XLogP of 6.18, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-4-yl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).