3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid

C21H24N2O2 — CID 146350448

IUPAC3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1C1CCCCC1
InChIInChI=1S/C21H24N2O2/c1-2-14-18(13-7-4-3-5-8-13)20(21(24)25)23-19(14)16-9-6-10-17-15(16)11-12-22-17/h6,9-13,22-23H,2-5,7-8H2,1H3,(H,24,25)
InChIKeyIOWYVCJDDLXCIN-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.47
Rot. Bonds4

About 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid

3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 146350448) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID146350448
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1C1CCCCC1
InChIInChI=1S/C21H24N2O2/c1-2-14-18(13-7-4-3-5-8-13)20(21(24)25)23-19(14)16-9-6-10-17-15(16)11-12-22-17/h6,9-13,22-23H,2-5,7-8H2,1H3,(H,24,25)
InChIKeyIOWYVCJDDLXCIN-UHFFFAOYSA-N
XLogP5.47
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid (CID 146350448) is 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is CCc1c(-c2cccc3[nH]ccc23)[nH]c(C(=O)O)c1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is IOWYVCJDDLXCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-14-18(13-7-4-3-5-8-13)20(21(24)25)23-19(14)16-9-6-10-17-15(16)11-12-22-17/h6,9-13,22-23H,2-5,7-8H2,1H3,(H,24,25).
What are the key properties of 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid?
3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).