(1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid

C24H24FNO4 — CID 166778882

IUPAC(1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid
SMILESCC1(C)CO[C@]2(CC[C@@H](C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C24H24FNO4/c1-23(2)13-30-24(11-10-14(12-24)22(28)29)20-19-17(4-3-5-18(19)27)26(21(20)23)16-8-6-15(25)7-9-16/h3-9,14,27H,10-13H2,1-2H3,(H,28,29)/t14-,24+/m1/s1
InChIKeyIQMZXXPECCOBBW-SHACYNPGSA-N
MW409.46 g/mol
LogP4.86
Rot. Bonds2

About (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid

(1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid (PubChem CID 166778882) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid
PubChem CID166778882
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name(1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid
SMILESCC1(C)CO[C@]2(CC[C@@H](C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21
InChIInChI=1S/C24H24FNO4/c1-23(2)13-30-24(11-10-14(12-24)22(28)29)20-19-17(4-3-5-18(19)27)26(21(20)23)16-8-6-15(25)7-9-16/h3-9,14,27H,10-13H2,1-2H3,(H,28,29)/t14-,24+/m1/s1
InChIKeyIQMZXXPECCOBBW-SHACYNPGSA-N
XLogP4.86
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid
CID 168754209
5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol
CID 168754255
5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide
CID 166771832
1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
CID 166778893
3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid
CID 166778899
CID 166771801
CID 166771801
5-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]thiophene-2-carboxylic acid
CID 166778889
5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
CID 166778898
4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid
CID 166779015
2-[5-(4-fluoro-3-methylphenyl)-4,4-dimethyl-9-phenylmethoxyspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-yl]acetic acid
CID 166771863
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639
2-[1-(4-fluorophenyl)-4-hydroxy-2-[1-(oxolan-3-yl)ethyl]indol-3-yl]benzoic acid
CID 175876418

Frequently Asked Questions

What is the IUPAC name of (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid?
The IUPAC name of (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid (CID 166778882) is (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid.
What is the SMILES notation for (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid?
The canonical SMILES for (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid is CC1(C)CO[C@]2(CC[C@@H](C(=O)O)C2)c2c1n(-c1ccc(F)cc1)c1cccc(O)c21.
What is the InChIKey of (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid?
The InChIKey is IQMZXXPECCOBBW-SHACYNPGSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-23(2)13-30-24(11-10-14(12-24)22(28)29)20-19-17(4-3-5-18(19)27)26(21(20)23)16-8-6-15(25)7-9-16/h3-9,14,27H,10-13H2,1-2H3,(H,28,29)/t14-,24+/m1/s1.
What are the key properties of (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid?
(1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'R)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclopentane]-1'-carboxylic acid is sourced from PubChem (CID 166778882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).