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

C33H32ClF2NO6S — CID 146170593

IUPAC4-[(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CC1
InChIInChI=1S/C33H32ClF2NO6S/c34-28-2-1-3-29(36)26(28)19-43-24-11-14-27-22(18-24)8-15-30-33(27,44(41,42)25-12-9-23(35)10-13-25)16-17-37(30)31(38)20-4-6-21(7-5-20)32(39)40/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,39,40)/t20?,21?,30-,33-/m1/s1
InChIKeyMWCCYYVYYDJWMW-FQNHZEPPSA-N
MW644.14 g/mol
LogP6.30
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]cyclohexane-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]cyclohexane-1-carboxylic acid (PubChem CID 146170593) has the molecular formula C33H32ClF2NO6S and a molecular weight of 644.14 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]cyclohexane-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]cyclohexane-1-carboxylic acid
PubChem CID146170593
Molecular FormulaC33H32ClF2NO6S
Molecular Weight644.14 g/mol
Exact Mass643.16
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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)CC1
InChIInChI=1S/C33H32ClF2NO6S/c34-28-2-1-3-29(36)26(28)19-43-24-11-14-27-22(18-24)8-15-30-33(27,44(41,42)25-12-9-23(35)10-13-25)16-17-37(30)31(38)20-4-6-21(7-5-20)32(39)40/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,39,40)/t20?,21?,30-,33-/m1/s1
InChIKeyMWCCYYVYYDJWMW-FQNHZEPPSA-N
XLogP6.30
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.14
LogP ≤ 56.30
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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid (CID 146170593) 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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(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]cyclohexane-1-carboxylic acid?
The InChIKey is MWCCYYVYYDJWMW-FQNHZEPPSA-N. The full InChI is InChI=1S/C33H32ClF2NO6S/c34-28-2-1-3-29(36)26(28)19-43-24-11-14-27-22(18-24)8-15-30-33(27,44(41,42)25-12-9-23(35)10-13-25)16-17-37(30)31(38)20-4-6-21(7-5-20)32(39)40/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,39,40)/t20?,21?,30-,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]cyclohexane-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]cyclohexane-1-carboxylic acid has a molecular weight of 644.14 g/mol, XLogP of 6.30, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146170593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).