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

C31H29F4NO3 — CID 122676150

IUPAC4-[9b-(2-phenylethyl)-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)CCC21CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C31H29F4NO3/c1-29(32,31(33,34)35)24-12-13-25-23(19-24)11-14-26-30(25,16-15-20-5-3-2-4-6-20)17-18-36(26)27(37)21-7-9-22(10-8-21)28(38)39/h2-10,12-13,19,26H,11,14-18H2,1H3,(H,38,39)
InChIKeyXZRBRNXPFSBURW-UHFFFAOYSA-N
MW539.57 g/mol
LogP6.86
Rot. Bonds6

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

4-[9b-(2-phenylethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (PubChem CID 122676150) has the molecular formula C31H29F4NO3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 4-[9b-(2-phenylethyl)-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-(2-phenylethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
PubChem CID122676150
Molecular FormulaC31H29F4NO3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name4-[9b-(2-phenylethyl)-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)CCC21CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C31H29F4NO3/c1-29(32,31(33,34)35)24-12-13-25-23(19-24)11-14-26-30(25,16-15-20-5-3-2-4-6-20)17-18-36(26)27(37)21-7-9-22(10-8-21)28(38)39/h2-10,12-13,19,26H,11,14-18H2,1H3,(H,38,39)
InChIKeyXZRBRNXPFSBURW-UHFFFAOYSA-N
XLogP6.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[9b-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (CID 122676150) is 4-[9b-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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)CCC21CCc1ccccc1)C(F)(F)F.
What is the InChIKey of 4-[9b-(2-phenylethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?
The InChIKey is XZRBRNXPFSBURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4NO3/c1-29(32,31(33,34)35)24-12-13-25-23(19-24)11-14-26-30(25,16-15-20-5-3-2-4-6-20)17-18-36(26)27(37)21-7-9-22(10-8-21)28(38)39/h2-10,12-13,19,26H,11,14-18H2,1H3,(H,38,39).
What are the key properties of 4-[9b-(2-phenylethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?
4-[9b-(2-phenylethyl)-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 539.57 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-(2-phenylethyl)-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 122676150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).