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

C43H35NO4S — CID 164683409

IUPAC(3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3c(OCc4ccccc4)ccc4ccccc34)c(C[C@@]3(C)CC(=O)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C43H35NO4S/c1-29-20-23-32(24-21-29)49(46,47)44-38-19-11-9-16-34(38)36(26-43(2)27-39(45)35-17-8-10-18-37(35)43)42(44)41-33-15-7-6-14-31(33)22-25-40(41)48-28-30-12-4-3-5-13-30/h3-25H,26-28H2,1-2H3/t43-/m0/s1
InChIKeyGQCHTBRFWMRXSP-QLKFWGTOSA-N
MW661.82 g/mol
LogP9.67
Rot. Bonds8

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

(3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one (PubChem CID 164683409) has the molecular formula C43H35NO4S and a molecular weight of 661.82 g/mol. Its IUPAC name is (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one
PubChem CID164683409
Molecular FormulaC43H35NO4S
Molecular Weight661.82 g/mol
Exact Mass661.23
IUPAC Name(3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one
SMILESCc1ccc(S(=O)(=O)n2c(-c3c(OCc4ccccc4)ccc4ccccc34)c(C[C@@]3(C)CC(=O)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C43H35NO4S/c1-29-20-23-32(24-21-29)49(46,47)44-38-19-11-9-16-34(38)36(26-43(2)27-39(45)35-17-8-10-18-37(35)43)42(44)41-33-15-7-6-14-31(33)22-25-40(41)48-28-30-12-4-3-5-13-30/h3-25H,26-28H2,1-2H3/t43-/m0/s1
InChIKeyGQCHTBRFWMRXSP-QLKFWGTOSA-N
XLogP9.67
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one?
The IUPAC name of (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one (CID 164683409) is (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one.
What is the SMILES notation for (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one?
The canonical SMILES for (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one is Cc1ccc(S(=O)(=O)n2c(-c3c(OCc4ccccc4)ccc4ccccc34)c(C[C@@]3(C)CC(=O)c4ccccc43)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one?
The InChIKey is GQCHTBRFWMRXSP-QLKFWGTOSA-N. The full InChI is InChI=1S/C43H35NO4S/c1-29-20-23-32(24-21-29)49(46,47)44-38-19-11-9-16-34(38)36(26-43(2)27-39(45)35-17-8-10-18-37(35)43)42(44)41-33-15-7-6-14-31(33)22-25-40(41)48-28-30-12-4-3-5-13-30/h3-25H,26-28H2,1-2H3/t43-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one?
(3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one has a molecular weight of 661.82 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[[1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)indol-3-yl]methyl]-2H-inden-1-one is sourced from PubChem (CID 164683409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).