5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide

C24H25FN2O3 — CID 166771832

IUPAC5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide
SMILESCC1(C(N)=O)CC2(C1)OCC(C)(C)c1c2c2c(O)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c1-22(2)13-30-24(11-23(3,12-24)21(26)29)19-18-16(5-4-6-17(18)28)27(20(19)22)15-9-7-14(25)8-10-15/h4-10,28H,11-13H2,1-3H3,(H2,26,29)
InChIKeyUDUZFYYIOPUUCH-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.26
Rot. Bonds2

About 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide

5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide (PubChem CID 166771832) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide
PubChem CID166771832
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide
SMILESCC1(C(N)=O)CC2(C1)OCC(C)(C)c1c2c2c(O)cccc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c1-22(2)13-30-24(11-23(3,12-24)21(26)29)19-18-16(5-4-6-17(18)28)27(20(19)22)15-9-7-14(25)8-10-15/h4-10,28H,11-13H2,1-3H3,(H2,26,29)
InChIKeyUDUZFYYIOPUUCH-UHFFFAOYSA-N
XLogP4.26
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(fluoromethyl)-5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
CID 166778893
5-(4-fluorophenyl)-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,4'-cyclohexane]-1',9-diol
CID 168754255
(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
3-[5-(4-fluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]propanoic acid
CID 166778899
5-(4-fluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclohexane]-1'-carboxylic acid
CID 168754209
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
CID 166771801
CID 166771801
5-(3,4-difluorophenyl)-9-hydroxy-4,4-dimethylspiro[3H-pyrano[4,3-b]indole-1,4'-oxane]-2'-carboxylic acid
CID 168754283
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
4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid
CID 166559016

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide (CID 166771832) is 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide is CC1(C(N)=O)CC2(C1)OCC(C)(C)c1c2c2c(O)cccc2n1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide?
The InChIKey is UDUZFYYIOPUUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-22(2)13-30-24(11-23(3,12-24)21(26)29)19-18-16(5-4-6-17(18)28)27(20(19)22)15-9-7-14(25)8-10-15/h4-10,28H,11-13H2,1-3H3,(H2,26,29).
What are the key properties of 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide?
5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-9-hydroxy-1',4,4-trimethylspiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxamide is sourced from PubChem (CID 166771832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).