3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C26H24ClN3O2 — CID 146350081

IUPAC3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCCn1ccc2cc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)ccc21
InChIInChI=1S/C26H24ClN3O2/c1-4-30-12-10-15-13-16(5-8-20(15)30)24-21(14(2)3)23(25(29-24)26(31)32)22-17-9-11-28-19(17)7-6-18(22)27/h5-14,28-29H,4H2,1-3H3,(H,31,32)
InChIKeyWKPRSEIHSWLNAI-UHFFFAOYSA-N
MW445.95 g/mol
LogP7.28
Rot. Bonds5

About 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350081) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350081
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCCn1ccc2cc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)ccc21
InChIInChI=1S/C26H24ClN3O2/c1-4-30-12-10-15-13-16(5-8-20(15)30)24-21(14(2)3)23(25(29-24)26(31)32)22-17-9-11-28-19(17)7-6-18(22)27/h5-14,28-29H,4H2,1-3H3,(H,31,32)
InChIKeyWKPRSEIHSWLNAI-UHFFFAOYSA-N
XLogP7.28
TPSA73.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350081) is 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CCn1ccc2cc(-c3[nH]c(C(=O)O)c(-c4c(Cl)ccc5[nH]ccc45)c3C(C)C)ccc21.
What is the InChIKey of 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is WKPRSEIHSWLNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-4-30-12-10-15-13-16(5-8-20(15)30)24-21(14(2)3)23(25(29-24)26(31)32)22-17-9-11-28-19(17)7-6-18(22)27/h5-14,28-29H,4H2,1-3H3,(H,31,32).
What are the key properties of 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 445.95 g/mol, XLogP of 7.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-4-yl)-5-(1-ethylindol-5-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).