4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid

C18H22N2O3 — CID 25189527

IUPAC4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C18H22N2O3/c1-10(2)14-9-15(11(3)4)20-16(14)17(21)19-13-7-5-12(6-8-13)18(22)23/h5-11,20H,1-4H3,(H,19,21)(H,22,23)
InChIKeyWXFGJPKSHJTYOU-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.21
Rot. Bonds5

About 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid

4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 25189527) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID25189527
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid
SMILESCC(C)c1cc(C(C)C)c(C(=O)Nc2ccc(C(=O)O)cc2)[nH]1
InChIInChI=1S/C18H22N2O3/c1-10(2)14-9-15(11(3)4)20-16(14)17(21)19-13-7-5-12(6-8-13)18(22)23/h5-11,20H,1-4H3,(H,19,21)(H,22,23)
InChIKeyWXFGJPKSHJTYOU-UHFFFAOYSA-N
XLogP4.21
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid (CID 25189527) is 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid is CC(C)c1cc(C(C)C)c(C(=O)Nc2ccc(C(=O)O)cc2)[nH]1.
What is the InChIKey of 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is WXFGJPKSHJTYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-10(2)14-9-15(11(3)4)20-16(14)17(21)19-13-7-5-12(6-8-13)18(22)23/h5-11,20H,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid?
4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 314.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-di(propan-2-yl)-1H-pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 25189527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).