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-carboxylic acid

C33H31ClF3NO6S — CID 155307764

IUPAC4-[(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-carboxylic acid
SMILESO=C(O)C1CCC(F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CC1
InChIInChI=1S/C33H31ClF3NO6S/c34-27-2-1-3-28(36)25(27)19-44-23-7-10-26-21(18-23)4-11-29-33(26,45(42,43)24-8-5-22(35)6-9-24)16-17-38(29)31(41)32(37)14-12-20(13-15-32)30(39)40/h1-3,5-10,18,20,29H,4,11-17,19H2,(H,39,40)/t20?,29-,32?,33-/m1/s1
InChIKeyYQFBSIHKLQOEHM-GBLUQUMKSA-N
MW662.13 g/mol
LogP6.40
Rot. Bonds7

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 155307764) has the molecular formula C33H31ClF3NO6S and a molecular weight of 662.13 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name4-[(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-carboxylic acid
PubChem CID155307764
Molecular FormulaC33H31ClF3NO6S
Molecular Weight662.13 g/mol
Exact Mass661.15
IUPAC Name4-[(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-carboxylic acid
SMILESO=C(O)C1CCC(F)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CC1
InChIInChI=1S/C33H31ClF3NO6S/c34-27-2-1-3-28(36)25(27)19-44-23-7-10-26-21(18-23)4-11-29-33(26,45(42,43)24-8-5-22(35)6-9-24)16-17-38(29)31(41)32(37)14-12-20(13-15-32)30(39)40/h1-3,5-10,18,20,29H,4,11-17,19H2,(H,39,40)/t20?,29-,32?,33-/m1/s1
InChIKeyYQFBSIHKLQOEHM-GBLUQUMKSA-N
XLogP6.40
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.13
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 155307764) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is O=C(O)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 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-carboxylic acid?
The InChIKey is YQFBSIHKLQOEHM-GBLUQUMKSA-N. The full InChI is InChI=1S/C33H31ClF3NO6S/c34-27-2-1-3-28(36)25(27)19-44-23-7-10-26-21(18-23)4-11-29-33(26,45(42,43)24-8-5-22(35)6-9-24)16-17-38(29)31(41)32(37)14-12-20(13-15-32)30(39)40/h1-3,5-10,18,20,29H,4,11-17,19H2,(H,39,40)/t20?,29-,32?,33-/m1/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 662.13 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 155307764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).