3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid

C30H34ClNO4 — CID 58505736

IUPAC3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1ccn2c(C(=O)c3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(C(=O)C3CCCCC3)c2c1
InChIInChI=1S/C30H34ClNO4/c1-18(2)21-14-15-32-24(16-21)25(27(33)19-8-6-5-7-9-19)23(17-30(3,4)29(35)36)26(32)28(34)20-10-12-22(31)13-11-20/h10-16,18-19H,5-9,17H2,1-4H3,(H,35,36)
InChIKeyDPWMQTYHIFJXNK-UHFFFAOYSA-N
MW508.06 g/mol
LogP7.36
Rot. Bonds8

About 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid

3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 58505736) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid
PubChem CID58505736
Molecular FormulaC30H34ClNO4
Molecular Weight508.06 g/mol
Exact Mass507.22
IUPAC Name3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1ccn2c(C(=O)c3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(C(=O)C3CCCCC3)c2c1
InChIInChI=1S/C30H34ClNO4/c1-18(2)21-14-15-32-24(16-21)25(27(33)19-8-6-5-7-9-19)23(17-30(3,4)29(35)36)26(32)28(34)20-10-12-22(31)13-11-20/h10-16,18-19H,5-9,17H2,1-4H3,(H,35,36)
InChIKeyDPWMQTYHIFJXNK-UHFFFAOYSA-N
XLogP7.36
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate
CID 58505762
3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505809
3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
CID 151255415
3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505657
2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid
CID 58505739
2-(4-chlorobenzoyl)-5-(cyclobutanecarbonyl)-3-fluorobenzoic acid
CID 135281640
(2S)-2-[4-(cyclohexanecarbonyl)phenyl]propanoic acid
CID 57323646
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
cyclohexanamine;4-propan-2-ylbenzoic acid
CID 173455023
3-[3-(cyclopropanecarbonyl)pyrrol-1-yl]-2,2-dimethylpropanoic acid
CID 79621771
N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
CID 158533764
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid (CID 58505736) is 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid is CC(C)c1ccn2c(C(=O)c3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(C(=O)C3CCCCC3)c2c1.
What is the InChIKey of 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is DPWMQTYHIFJXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-18(2)21-14-15-32-24(16-21)25(27(33)19-8-6-5-7-9-19)23(17-30(3,4)29(35)36)26(32)28(34)20-10-12-22(31)13-11-20/h10-16,18-19H,5-9,17H2,1-4H3,(H,35,36).
What are the key properties of 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid?
3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 508.06 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).