(3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole

C28H31NO4S — CID 102053995

IUPAC(3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole
SMILESCOc1cccc(C[C@@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H]2Cc2c(cccc2OC)C3)c1
InChIInChI=1S/C28H31NO4S/c1-20-10-12-24(13-11-20)34(30,31)29-15-14-28(18-21-6-4-8-23(16-21)32-2)19-22-7-5-9-26(33-3)25(22)17-27(28)29/h4-13,16,27H,14-15,17-19H2,1-3H3/t27-,28-/m1/s1
InChIKeyIXWMXFTVNKLJET-VSGBNLITSA-N
MW477.63 g/mol
LogP4.80
Rot. Bonds6

About (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole

(3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole (PubChem CID 102053995) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole.

Molecular Properties

Compound Name(3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole
PubChem CID102053995
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Name(3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole
SMILESCOc1cccc(C[C@@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H]2Cc2c(cccc2OC)C3)c1
InChIInChI=1S/C28H31NO4S/c1-20-10-12-24(13-11-20)34(30,31)29-15-14-28(18-21-6-4-8-23(16-21)32-2)19-22-7-5-9-26(33-3)25(22)17-27(28)29/h4-13,16,27H,14-15,17-19H2,1-3H3/t27-,28-/m1/s1
InChIKeyIXWMXFTVNKLJET-VSGBNLITSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole?
The IUPAC name of (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole (CID 102053995) is (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole.
What is the SMILES notation for (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole?
The canonical SMILES for (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole is COc1cccc(C[C@@]23CCN(S(=O)(=O)c4ccc(C)cc4)[C@@H]2Cc2c(cccc2OC)C3)c1.
What is the InChIKey of (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole?
The InChIKey is IXWMXFTVNKLJET-VSGBNLITSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-20-10-12-24(13-11-20)34(30,31)29-15-14-28(18-21-6-4-8-23(16-21)32-2)19-22-7-5-9-26(33-3)25(22)17-27(28)29/h4-13,16,27H,14-15,17-19H2,1-3H3/t27-,28-/m1/s1.
What are the key properties of (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole?
(3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole has a molecular weight of 477.63 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole is sourced from PubChem (CID 102053995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).