2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone

C34H34N2O5S2 — CID 42627932

IUPAC2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4N(S(=O)(=O)c4ccc(C)cc4)[C@@H]3[C@@H](C)C2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H34N2O5S2/c1-23-13-17-27(18-14-23)42(38,39)35-22-30-29-11-7-8-12-31(29)36(43(40,41)28-19-15-24(2)16-20-28)34(30)25(3)32(35)21-33(37)26-9-5-4-6-10-26/h4-20,25,30,32,34H,21-22H2,1-3H3/t25-,30+,32?,34+/m0/s1
InChIKeyLVGSGNDZFKIZDX-DGIATLTJSA-N
MW614.79 g/mol
LogP5.95
Rot. Bonds7

About 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone

2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone (PubChem CID 42627932) has the molecular formula C34H34N2O5S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone
PubChem CID42627932
Molecular FormulaC34H34N2O5S2
Molecular Weight614.79 g/mol
Exact Mass614.19
IUPAC Name2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4N(S(=O)(=O)c4ccc(C)cc4)[C@@H]3[C@@H](C)C2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H34N2O5S2/c1-23-13-17-27(18-14-23)42(38,39)35-22-30-29-11-7-8-12-31(29)36(43(40,41)28-19-15-24(2)16-20-28)34(30)25(3)32(35)21-33(37)26-9-5-4-6-10-26/h4-20,25,30,32,34H,21-22H2,1-3H3/t25-,30+,32?,34+/m0/s1
InChIKeyLVGSGNDZFKIZDX-DGIATLTJSA-N
XLogP5.95
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone?
The IUPAC name of 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone (CID 42627932) is 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4N(S(=O)(=O)c4ccc(C)cc4)[C@@H]3[C@@H](C)C2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone?
The InChIKey is LVGSGNDZFKIZDX-DGIATLTJSA-N. The full InChI is InChI=1S/C34H34N2O5S2/c1-23-13-17-27(18-14-23)42(38,39)35-22-30-29-11-7-8-12-31(29)36(43(40,41)28-19-15-24(2)16-20-28)34(30)25(3)32(35)21-33(37)26-9-5-4-6-10-26/h4-20,25,30,32,34H,21-22H2,1-3H3/t25-,30+,32?,34+/m0/s1.
What are the key properties of 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone?
2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone has a molecular weight of 614.79 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aS,9bS)-4-methyl-2,5-bis-(4-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-3-yl]-1-phenylethanone is sourced from PubChem (CID 42627932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).