4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid

C27H24FN3O2 — CID 164964488

IUPAC4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C2CCCC2)c2cc[nH]c2c1
InChIInChI=1S/C27H24FN3O2/c1-14-10-19(17-6-8-29-21(17)11-14)24-23(15-4-2-3-5-15)25(31-26(24)27(32)33)20-12-16(28)13-22-18(20)7-9-30-22/h6-13,15,29-31H,2-5H2,1H3,(H,32,33)
InChIKeyIWTWHMYIIZWYDU-UHFFFAOYSA-N
MW441.51 g/mol
LogP7.11
Rot. Bonds4

About 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid

4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 164964488) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID164964488
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C2CCCC2)c2cc[nH]c2c1
InChIInChI=1S/C27H24FN3O2/c1-14-10-19(17-6-8-29-21(17)11-14)24-23(15-4-2-3-5-15)25(31-26(24)27(32)33)20-12-16(28)13-22-18(20)7-9-30-22/h6-13,15,29-31H,2-5H2,1H3,(H,32,33)
InChIKeyIWTWHMYIIZWYDU-UHFFFAOYSA-N
XLogP7.11
TPSA84.67 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Related Compounds

Chromopyrrolic acid
CID 11326613
7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 129187494
Protodeoxyviolaceinate
CID 90657759
US9682968, Example-16
CID 90467761
Protoviolaceinate
CID 90658683
3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
CID 146350069
3,3'-(phenylmethylene)bis(1H-indole-2-carboxylic acid)
CID 2966039
2-cyclopentyl-4-(5-phenyl-1H-indol-3-yl)benzoic acid
CID 53316137
5-[[1-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71452087
5-[[2-[[3-Cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453936
3-[[6-(1H-indol-6-yl)-1H-indol-3-yl]methyl]benzoic acid
CID 90682164
3-(2-carboxyethyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid
CID 71280847

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 164964488) is 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is Cc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C2CCCC2)c2cc[nH]c2c1.
What is the InChIKey of 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is IWTWHMYIIZWYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-14-10-19(17-6-8-29-21(17)11-14)24-23(15-4-2-3-5-15)25(31-26(24)27(32)33)20-12-16(28)13-22-18(20)7-9-30-22/h6-13,15,29-31H,2-5H2,1H3,(H,32,33).
What are the key properties of 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 7.11, 4 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methyl-1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 164964488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).