2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid

C26H28ClFN2O3 — CID 163389871

IUPAC2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCC(C)Cn1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCC(CC(=O)O)CC3)cc21
InChIInChI=1S/C26H28ClFN2O3/c1-16(2)14-30-15-21(18-4-6-22(27)23(28)12-18)20-5-3-19(13-24(20)30)26(33)29-9-7-17(8-10-29)11-25(31)32/h3-6,12-13,15-17H,7-11,14H2,1-2H3,(H,31,32)
InChIKeyPRFCXMXPLIRCTN-UHFFFAOYSA-N
MW470.97 g/mol
LogP6.08
Rot. Bonds6

About 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid

2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 163389871) has the molecular formula C26H28ClFN2O3 and a molecular weight of 470.97 g/mol. Its IUPAC name is 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid
PubChem CID163389871
Molecular FormulaC26H28ClFN2O3
Molecular Weight470.97 g/mol
Exact Mass470.18
IUPAC Name2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCC(C)Cn1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCC(CC(=O)O)CC3)cc21
InChIInChI=1S/C26H28ClFN2O3/c1-16(2)14-30-15-21(18-4-6-22(27)23(28)12-18)20-5-3-19(13-24(20)30)26(33)29-9-7-17(8-10-29)11-25(31)32/h3-6,12-13,15-17H,7-11,14H2,1-2H3,(H,31,32)
InChIKeyPRFCXMXPLIRCTN-UHFFFAOYSA-N
XLogP6.08
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
2-[1-(2-chloro-4,5-difluorobenzoyl)piperidin-4-yl]acetic acid
CID 78979755
2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 119178020
[1-(2-methylpropyl)-3-[1-(2-methylpropyl)piperidin-4-yl]indol-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68563818
6-(2-fluorophenyl)-1-(2-methylpropyl)indole-3-carboxylic acid
CID 172674811
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetic acid
CID 79614725
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430
2-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
CID 79612502

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid (CID 163389871) is 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid is CC(C)Cn1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCC(CC(=O)O)CC3)cc21.
What is the InChIKey of 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is PRFCXMXPLIRCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3/c1-16(2)14-30-15-21(18-4-6-22(27)23(28)12-18)20-5-3-19(13-24(20)30)26(33)29-9-7-17(8-10-29)11-25(31)32/h3-6,12-13,15-17H,7-11,14H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 470.97 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-chloro-3-fluorophenyl)-1-(2-methylpropyl)indole-6-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 163389871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).