4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid

C30H26F5NO3 — CID 122676147

IUPAC4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
SMILESCC(F)(c1ccc2c(c1)CC[C@@H]1N(C(=O)c3ccc(C(=O)O)cc3)CC[C@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H26F5NO3/c1-28(32,30(33,34)35)22-9-12-24-21(16-22)8-13-25-29(24,17-18-2-10-23(31)11-3-18)14-15-36(25)26(37)19-4-6-20(7-5-19)27(38)39/h2-7,9-12,16,25H,8,13-15,17H2,1H3,(H,38,39)/t25-,28?,29-/m0/s1
InChIKeyXALLXGAXWMPDLD-VNIGXVFMSA-N
MW543.53 g/mol
LogP6.61
Rot. Bonds5

About 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid

4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (PubChem CID 122676147) has the molecular formula C30H26F5NO3 and a molecular weight of 543.53 g/mol. Its IUPAC name is 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
PubChem CID122676147
Molecular FormulaC30H26F5NO3
Molecular Weight543.53 g/mol
Exact Mass543.18
IUPAC Name4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
SMILESCC(F)(c1ccc2c(c1)CC[C@@H]1N(C(=O)c3ccc(C(=O)O)cc3)CC[C@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H26F5NO3/c1-28(32,30(33,34)35)22-9-12-24-21(16-22)8-13-25-29(24,17-18-2-10-23(31)11-3-18)14-15-36(25)26(37)19-4-6-20(7-5-19)27(38)39/h2-7,9-12,16,25H,8,13-15,17H2,1H3,(H,38,39)/t25-,28?,29-/m0/s1
InChIKeyXALLXGAXWMPDLD-VNIGXVFMSA-N
XLogP6.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?
The IUPAC name of 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (CID 122676147) is 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?
The canonical SMILES for 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid is CC(F)(c1ccc2c(c1)CC[C@@H]1N(C(=O)c3ccc(C(=O)O)cc3)CC[C@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?
The InChIKey is XALLXGAXWMPDLD-VNIGXVFMSA-N. The full InChI is InChI=1S/C30H26F5NO3/c1-28(32,30(33,34)35)22-9-12-24-21(16-22)8-13-25-29(24,17-18-2-10-23(31)11-3-18)14-15-36(25)26(37)19-4-6-20(7-5-19)27(38)39/h2-7,9-12,16,25H,8,13-15,17H2,1H3,(H,38,39)/t25-,28?,29-/m0/s1.
What are the key properties of 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?
4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid has a molecular weight of 543.53 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid is sourced from PubChem (CID 122676147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).