3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid

C31H29F3N2O5 — CID 66657759

IUPAC3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c([C@@H]3CCCC[C@H]3C(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C31H29F3N2O5/c1-17(2)41-21-11-9-20(10-12-21)36-26-14-7-18(25-13-8-19(16-35-25)31(32,33)34)15-24(26)27(28(36)30(39)40)22-5-3-4-6-23(22)29(37)38/h7-17,22-23H,3-6H2,1-2H3,(H,37,38)(H,39,40)/t22-,23-/m1/s1
InChIKeyFVJJMEDKAPFLQP-DHIUTWEWSA-N
MW566.58 g/mol
LogP7.56
Rot. Bonds7

About 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid

3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (PubChem CID 66657759) has the molecular formula C31H29F3N2O5 and a molecular weight of 566.58 g/mol. Its IUPAC name is 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
PubChem CID66657759
Molecular FormulaC31H29F3N2O5
Molecular Weight566.58 g/mol
Exact Mass566.20
IUPAC Name3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c([C@@H]3CCCC[C@H]3C(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C31H29F3N2O5/c1-17(2)41-21-11-9-20(10-12-21)36-26-14-7-18(25-13-8-19(16-35-25)31(32,33)34)15-24(26)27(28(36)30(39)40)22-5-3-4-6-23(22)29(37)38/h7-17,22-23H,3-6H2,1-2H3,(H,37,38)(H,39,40)/t22-,23-/m1/s1
InChIKeyFVJJMEDKAPFLQP-DHIUTWEWSA-N
XLogP7.56
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The IUPAC name of 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (CID 66657759) is 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c([C@@H]3CCCC[C@H]3C(=O)O)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The InChIKey is FVJJMEDKAPFLQP-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H29F3N2O5/c1-17(2)41-21-11-9-20(10-12-21)36-26-14-7-18(25-13-8-19(16-35-25)31(32,33)34)15-24(26)27(28(36)30(39)40)22-5-3-4-6-23(22)29(37)38/h7-17,22-23H,3-6H2,1-2H3,(H,37,38)(H,39,40)/t22-,23-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid has a molecular weight of 566.58 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-carboxycyclohexyl]-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is sourced from PubChem (CID 66657759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).