(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid

C32H31N3O5S — CID 138557697

IUPAC(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid
SMILESCOc1c(C)cnc(CN(C(=O)O)c2cc(C)cc(-c3ccc4c(ccn4S(=O)(=O)c4ccc(C)cc4)c3)c2)c1C
InChIInChI=1S/C32H31N3O5S/c1-20-6-9-28(10-7-20)41(38,39)35-13-12-25-16-24(8-11-30(25)35)26-14-21(2)15-27(17-26)34(32(36)37)19-29-23(4)31(40-5)22(3)18-33-29/h6-18H,19H2,1-5H3,(H,36,37)
InChIKeyOKAACFVGORLAFH-UHFFFAOYSA-N
MW569.68 g/mol
LogP6.87
Rot. Bonds7

About (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid

(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid (PubChem CID 138557697) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid
PubChem CID138557697
Molecular FormulaC32H31N3O5S
Molecular Weight569.68 g/mol
Exact Mass569.20
IUPAC Name(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid
SMILESCOc1c(C)cnc(CN(C(=O)O)c2cc(C)cc(-c3ccc4c(ccn4S(=O)(=O)c4ccc(C)cc4)c3)c2)c1C
InChIInChI=1S/C32H31N3O5S/c1-20-6-9-28(10-7-20)41(38,39)35-13-12-25-16-24(8-11-30(25)35)26-14-21(2)15-27(17-26)34(32(36)37)19-29-23(4)31(40-5)22(3)18-33-29/h6-18H,19H2,1-5H3,(H,36,37)
InChIKeyOKAACFVGORLAFH-UHFFFAOYSA-N
XLogP6.87
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylphenyl]-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid
CID 138557955
(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-naphthalen-2-ylcarbamic acid
CID 138557708
tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane
CID 145387455
(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-quinolin-5-ylcarbamic acid
CID 138557915
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
2-methyl-3-[1-(4-methylphenyl)sulfonylindol-6-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 139703317
[4-[2,5-dimethoxy-4-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]phenyl] methanesulfonate
CID 23539092
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
1-(benzenesulfonyl)-5-(4-fluorophenyl)indole
CID 164547009
2-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110532647
methyl 3-(methylcarbamoyl)-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-5-carboxylate
CID 142418228

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid?
The IUPAC name of (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid (CID 138557697) is (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid.
What is the SMILES notation for (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid?
The canonical SMILES for (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid is COc1c(C)cnc(CN(C(=O)O)c2cc(C)cc(-c3ccc4c(ccn4S(=O)(=O)c4ccc(C)cc4)c3)c2)c1C.
What is the InChIKey of (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid?
The InChIKey is OKAACFVGORLAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-20-6-9-28(10-7-20)41(38,39)35-13-12-25-16-24(8-11-30(25)35)26-14-21(2)15-27(17-26)34(32(36)37)19-29-23(4)31(40-5)22(3)18-33-29/h6-18H,19H2,1-5H3,(H,36,37).
What are the key properties of (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid?
(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid has a molecular weight of 569.68 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-[3-methyl-5-[1-(4-methylphenyl)sulfonylindol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 138557697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).