benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate

C40H37ClF3NO6S — CID 155307763

IUPACbenzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CC1
InChIInChI=1S/C40H37ClF3NO6S/c41-34-7-4-8-35(43)32(34)25-50-30-12-15-33-28(23-30)9-16-36-40(33,52(48,49)31-13-10-29(42)11-14-31)21-22-45(36)38(47)39(44)19-17-27(18-20-39)37(46)51-24-26-5-2-1-3-6-26/h1-8,10-15,23,27,36H,9,16-22,24-25H2/t27?,36-,39?,40-/m1/s1
InChIKeyOUNDBWXDXIOGLP-WFCPABMZSA-N
MW752.25 g/mol
LogP8.06
Rot. Bonds9

About benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate

benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate (PubChem CID 155307763) has the molecular formula C40H37ClF3NO6S and a molecular weight of 752.25 g/mol. Its IUPAC name is benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate
PubChem CID155307763
Molecular FormulaC40H37ClF3NO6S
Molecular Weight752.25 g/mol
Exact Mass751.20
IUPAC Namebenzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CC1
InChIInChI=1S/C40H37ClF3NO6S/c41-34-7-4-8-35(43)32(34)25-50-30-12-15-33-28(23-30)9-16-36-40(33,52(48,49)31-13-10-29(42)11-14-31)21-22-45(36)38(47)39(44)19-17-27(18-20-39)37(46)51-24-26-5-2-1-3-6-26/h1-8,10-15,23,27,36H,9,16-22,24-25H2/t27?,36-,39?,40-/m1/s1
InChIKeyOUNDBWXDXIOGLP-WFCPABMZSA-N
XLogP8.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.25
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate (CID 155307763) is benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate is O=C(OCc1ccccc1)C1CCC(F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CC1.
What is the InChIKey of benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate?
The InChIKey is OUNDBWXDXIOGLP-WFCPABMZSA-N. The full InChI is InChI=1S/C40H37ClF3NO6S/c41-34-7-4-8-35(43)32(34)25-50-30-12-15-33-28(23-30)9-16-36-40(33,52(48,49)31-13-10-29(42)11-14-31)21-22-45(36)38(47)39(44)19-17-27(18-20-39)37(46)51-24-26-5-2-1-3-6-26/h1-8,10-15,23,27,36H,9,16-22,24-25H2/t27?,36-,39?,40-/m1/s1.
What are the key properties of benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate?
benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate has a molecular weight of 752.25 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 155307763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).