5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid

C27H33ClN2O2 — CID 135266630

IUPAC5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid
SMILESCCN(CCC(C)C)C1=CC(c2c(C(=O)O)c(C)n(C)c2-c2ccc(Cl)cc2)=CC=CC1
InChIInChI=1S/C27H33ClN2O2/c1-6-30(16-15-18(2)3)23-10-8-7-9-21(17-23)25-24(27(31)32)19(4)29(5)26(25)20-11-13-22(28)14-12-20/h7-9,11-14,17-18H,6,10,15-16H2,1-5H3,(H,31,32)
InChIKeyRIECTWJCCDBEHW-UHFFFAOYSA-N
MW453.03 g/mol
LogP6.95
Rot. Bonds8

About 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid (PubChem CID 135266630) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid
PubChem CID135266630
Molecular FormulaC27H33ClN2O2
Molecular Weight453.03 g/mol
Exact Mass452.22
IUPAC Name5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid
SMILESCCN(CCC(C)C)C1=CC(c2c(C(=O)O)c(C)n(C)c2-c2ccc(Cl)cc2)=CC=CC1
InChIInChI=1S/C27H33ClN2O2/c1-6-30(16-15-18(2)3)23-10-8-7-9-21(17-23)25-24(27(31)32)19(4)29(5)26(25)20-11-13-22(28)14-12-20/h7-9,11-14,17-18H,6,10,15-16H2,1-5H3,(H,31,32)
InChIKeyRIECTWJCCDBEHW-UHFFFAOYSA-N
XLogP6.95
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid (CID 135266630) is 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid is CCN(CCC(C)C)C1=CC(c2c(C(=O)O)c(C)n(C)c2-c2ccc(Cl)cc2)=CC=CC1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid?
The InChIKey is RIECTWJCCDBEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O2/c1-6-30(16-15-18(2)3)23-10-8-7-9-21(17-23)25-24(27(31)32)19(4)29(5)26(25)20-11-13-22(28)14-12-20/h7-9,11-14,17-18H,6,10,15-16H2,1-5H3,(H,31,32).
What are the key properties of 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid?
5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid has a molecular weight of 453.03 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[6-[ethyl(3-methylbutyl)amino]cyclohepta-1,3,6-trien-1-yl]-1,2-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 135266630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).