(1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid

C30H29F8NO5S — CID 146257125

IUPAC(1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C30H29F8NO5S/c1-16-13-18(26(41)42)7-9-20(16)25(40)39-12-11-27(45(43,44)19-5-3-2-4-6-19)21-15-23(31)22(14-17(21)8-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-6,14-16,18,20,24H,7-13H2,1H3,(H,41,42)/t16-,18+,20+,24+,27+/m0/s1
InChIKeyZRBKKZYWZRWOFL-GSDLGJSISA-N
MW667.62 g/mol
LogP6.47
Rot. Bonds5

About (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid

(1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 146257125) has the molecular formula C30H29F8NO5S and a molecular weight of 667.62 g/mol. Its IUPAC name is (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
PubChem CID146257125
Molecular FormulaC30H29F8NO5S
Molecular Weight667.62 g/mol
Exact Mass667.16
IUPAC Name(1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C30H29F8NO5S/c1-16-13-18(26(41)42)7-9-20(16)25(40)39-12-11-27(45(43,44)19-5-3-2-4-6-19)21-15-23(31)22(14-17(21)8-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-6,14-16,18,20,24H,7-13H2,1H3,(H,41,42)/t16-,18+,20+,24+,27+/m0/s1
InChIKeyZRBKKZYWZRWOFL-GSDLGJSISA-N
XLogP6.47
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid (CID 146257125) is (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid is C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZRBKKZYWZRWOFL-GSDLGJSISA-N. The full InChI is InChI=1S/C30H29F8NO5S/c1-16-13-18(26(41)42)7-9-20(16)25(40)39-12-11-27(45(43,44)19-5-3-2-4-6-19)21-15-23(31)22(14-17(21)8-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-6,14-16,18,20,24H,7-13H2,1H3,(H,41,42)/t16-,18+,20+,24+,27+/m0/s1.
What are the key properties of (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid?
(1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 667.62 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-4-[(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146257125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).