6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid

C29H32F3NO2 — CID 59746377

IUPAC6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid
SMILESCCCC(c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(C(C)C)ccc31)CCCC21CC1C(=O)O
InChIInChI=1S/C29H32F3NO2/c1-4-6-24(18-8-11-20(12-9-18)29(30,31)32)33-25-13-10-19(17(2)3)15-22(25)21-7-5-14-28(26(21)33)16-23(28)27(34)35/h8-13,15,17,23-24H,4-7,14,16H2,1-3H3,(H,34,35)
InChIKeyANFLCIAXQSFONZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP7.85
Rot. Bonds6

About 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid

6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 59746377) has the molecular formula C29H32F3NO2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid
PubChem CID59746377
Molecular FormulaC29H32F3NO2
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid
SMILESCCCC(c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(C(C)C)ccc31)CCCC21CC1C(=O)O
InChIInChI=1S/C29H32F3NO2/c1-4-6-24(18-8-11-20(12-9-18)29(30,31)32)33-25-13-10-19(17(2)3)15-22(25)21-7-5-14-28(26(21)33)16-23(28)27(34)35/h8-13,15,17,23-24H,4-7,14,16H2,1-3H3,(H,34,35)
InChIKeyANFLCIAXQSFONZ-UHFFFAOYSA-N
XLogP7.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
CID 59746393
1-[1-[4-(trifluoromethyl)phenyl]pentyl]piperidine-2-carboxylic acid
CID 3680989
2-[3-phenyl-1-[1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 11597689
2-[1-[(1S)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-propan-2-yl-3-pyridin-4-yl-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 70315202
2-[(7R)-3-(2,4-dichlorophenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 68709637
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
1-[2-[4-(trifluoromethyl)phenyl]propyl]azetidine-3-carboxylic acid
CID 122046781
2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
CID 70327368
(2R)-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxylic acid
CID 122038316
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[(1R)-6-fluoro-8-methylsulfonyl-9-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]propanoic acid
CID 66967790

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid (CID 59746377) is 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid is CCCC(c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(C(C)C)ccc31)CCCC21CC1C(=O)O.
What is the InChIKey of 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is ANFLCIAXQSFONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO2/c1-4-6-24(18-8-11-20(12-9-18)29(30,31)32)33-25-13-10-19(17(2)3)15-22(25)21-7-5-14-28(26(21)33)16-23(28)27(34)35/h8-13,15,17,23-24H,4-7,14,16H2,1-3H3,(H,34,35).
What are the key properties of 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid?
6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-9-[1-[4-(trifluoromethyl)phenyl]butyl]spiro[3,4-dihydro-2H-carbazole-1,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 59746377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).