(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one

C38H30F3NO4S — CID 164683406

IUPAC(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
SMILESCOc1ccc2ccccc2c1-c1c(C[C@@]2(C)CC(=O)c3ccccc32)c2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H30F3NO4S/c1-23-12-16-26(17-13-23)47(44,45)42-32-18-15-25(38(39,40)41)20-29(32)30(21-37(2)22-33(43)28-10-6-7-11-31(28)37)36(42)35-27-9-5-4-8-24(27)14-19-34(35)46-3/h4-20H,21-22H2,1-3H3/t37-/m0/s1
InChIKeyXQPXWVLZIGYTSM-QNGWXLTQSA-N
MW653.72 g/mol
LogP9.12
Rot. Bonds6

About (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one

(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one (PubChem CID 164683406) has the molecular formula C38H30F3NO4S and a molecular weight of 653.72 g/mol. Its IUPAC name is (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one.

Molecular Properties

Compound Name(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
PubChem CID164683406
Molecular FormulaC38H30F3NO4S
Molecular Weight653.72 g/mol
Exact Mass653.18
IUPAC Name(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
SMILESCOc1ccc2ccccc2c1-c1c(C[C@@]2(C)CC(=O)c3ccccc32)c2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C38H30F3NO4S/c1-23-12-16-26(17-13-23)47(44,45)42-32-18-15-25(38(39,40)41)20-29(32)30(21-37(2)22-33(43)28-10-6-7-11-31(28)37)36(42)35-27-9-5-4-8-24(27)14-19-34(35)46-3/h4-20H,21-22H2,1-3H3/t37-/m0/s1
InChIKeyXQPXWVLZIGYTSM-QNGWXLTQSA-N
XLogP9.12
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indole
CID 154715776
5-Fluoro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indole
CID 154715777
3-(Furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole
CID 154715778
5-Fluoro-2-(2-methoxynaphthalen-1-yl)-3-(2-methylphenyl)-1-(4-methylphenyl)sulfonylindole
CID 164683383
[6-Oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate
CID 145049944
[3-Formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate
CID 155131118
4-[3-[3-(2-Cyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-methoxybenzoic acid
CID 156381897
Methyl 4-[3-[3-(2-cyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-methoxybenzoate
CID 156382072
4-[3-[1-[4-(Difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid
CID 156685566
Methyl 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoate
CID 156685887
9-(Benzenesulfonyl)-2,6-di(propan-2-yl)carbazole;3,9-ditert-butyl-5,6,6a,10a-tetrahydrobenzo[b][1]benzoxepine;2,6-ditert-butyl-9,9-difluorofluorene;9,9-dimethyl-2,6-di(propan-2-yl)fluorene;2,7-di(propan-2-yl)-4a,10a-dihydrodibenzo-p-dioxin;2,6-di(propan-2-yl)anthracene;2,7-di(propan-2-yl)dibenzofuran;3,7-di(propan-2-yl)spiro[4a,9a-dihydroxanthene-9,1'-cyclopropane];4,11-di(propan-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,10,12-pentaene
CID 162212505
2-[1-[4-(Difluoromethyl)phenyl]sulfinyl-5-fluoro-2-[3-(4-formyl-2-methoxyphenyl)phenyl]indol-3-yl]benzonitrile
CID 169884362

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one?
The IUPAC name of (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one (CID 164683406) is (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one.
What is the SMILES notation for (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one?
The canonical SMILES for (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one is COc1ccc2ccccc2c1-c1c(C[C@@]2(C)CC(=O)c3ccccc32)c2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one?
The InChIKey is XQPXWVLZIGYTSM-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H30F3NO4S/c1-23-12-16-26(17-13-23)47(44,45)42-32-18-15-25(38(39,40)41)20-29(32)30(21-37(2)22-33(43)28-10-6-7-11-31(28)37)36(42)35-27-9-5-4-8-24(27)14-19-34(35)46-3/h4-20H,21-22H2,1-3H3/t37-/m0/s1.
What are the key properties of (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one?
(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one has a molecular weight of 653.72 g/mol, XLogP of 9.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one is sourced from PubChem (CID 164683406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).