methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate

C33H24FNO4S — CID 164683399

IUPACmethyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccc(F)cc2c1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C33H24FNO4S/c1-21-12-17-25(18-13-21)40(37,38)35-29-11-7-6-10-26(29)31(32(35)23-8-4-3-5-9-23)30-27(33(36)39-2)19-15-22-14-16-24(34)20-28(22)30/h3-20H,1-2H3
InChIKeyBQRXLKBOULQJRE-UHFFFAOYSA-N
MW549.62 g/mol
LogP7.60
Rot. Bonds5

About methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate

methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate (PubChem CID 164683399) has the molecular formula C33H24FNO4S and a molecular weight of 549.62 g/mol. Its IUPAC name is methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate
PubChem CID164683399
Molecular FormulaC33H24FNO4S
Molecular Weight549.62 g/mol
Exact Mass549.14
IUPAC Namemethyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2ccc(F)cc2c1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C33H24FNO4S/c1-21-12-17-25(18-13-21)40(37,38)35-29-11-7-6-10-26(29)31(32(35)23-8-4-3-5-9-23)30-27(33(36)39-2)19-15-22-14-16-24(34)20-28(22)30/h3-20H,1-2H3
InChIKeyBQRXLKBOULQJRE-UHFFFAOYSA-N
XLogP7.60
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate?
The IUPAC name of methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate (CID 164683399) is methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate is COC(=O)c1ccc2ccc(F)cc2c1-c1c(-c2ccccc2)n(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate?
The InChIKey is BQRXLKBOULQJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FNO4S/c1-21-12-17-25(18-13-21)40(37,38)35-29-11-7-6-10-26(29)31(32(35)23-8-4-3-5-9-23)30-27(33(36)39-2)19-15-22-14-16-24(34)20-28(22)30/h3-20H,1-2H3.
What are the key properties of methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate?
methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate has a molecular weight of 549.62 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-1-[1-(4-methylphenyl)sulfonyl-2-phenylindol-3-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 164683399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).