4-[9b-[(3-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 122676287

IUPAC4-[9b-[(3-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)CCC1N(C(=O)c3ccc(C(=O)O)cc3)CCC21Cc1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C30H26F5NO3/c1-28(32,30(33,34)35)22-10-11-24-21(16-22)9-12-25-29(24,17-18-3-2-4-23(31)15-18)13-14-36(25)26(37)19-5-7-20(8-6-19)27(38)39/h2-8,10-11,15-16,25H,9,12-14,17H2,1H3,(H,38,39)
InChIKeyYYUAOTQJKFDMPY-UHFFFAOYSA-N
MW543.53 g/mol
LogP6.61
Rot. Bonds5

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

4-[9b-[(3-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 122676287) has the molecular formula C30H26F5NO3 and a molecular weight of 543.53 g/mol. Its IUPAC name is 4-[9b-[(3-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-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
PubChem CID122676287
Molecular FormulaC30H26F5NO3
Molecular Weight543.53 g/mol
Exact Mass543.18
IUPAC Name4-[9b-[(3-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)CCC1N(C(=O)c3ccc(C(=O)O)cc3)CCC21Cc1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C30H26F5NO3/c1-28(32,30(33,34)35)22-10-11-24-21(16-22)9-12-25-29(24,17-18-3-2-4-23(31)15-18)13-14-36(25)26(37)19-5-7-20(8-6-19)27(38)39/h2-8,10-11,15-16,25H,9,12-14,17H2,1H3,(H,38,39)
InChIKeyYYUAOTQJKFDMPY-UHFFFAOYSA-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-[9b-[(3-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-[9b-[(3-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-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (CID 122676287) is 4-[9b-[(3-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-[9b-[(3-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-[9b-[(3-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)CCC1N(C(=O)c3ccc(C(=O)O)cc3)CCC21Cc1cccc(F)c1)C(F)(F)F.
What is the InChIKey of 4-[9b-[(3-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 YYUAOTQJKFDMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5NO3/c1-28(32,30(33,34)35)22-10-11-24-21(16-22)9-12-25-29(24,17-18-3-2-4-23(31)15-18)13-14-36(25)26(37)19-5-7-20(8-6-19)27(38)39/h2-8,10-11,15-16,25H,9,12-14,17H2,1H3,(H,38,39).
What are the key properties of 4-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?
4-[9b-[(3-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-[9b-[(3-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 122676287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).