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

C32H31F4NO3 — CID 122676159

IUPAC4-[9b-[(4-ethylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
SMILESCCc1ccc(CC23CCN(C(=O)c4ccc(C(=O)O)cc4)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C32H31F4NO3/c1-3-20-4-6-21(7-5-20)19-31-16-17-37(28(38)22-8-10-23(11-9-22)29(39)40)27(31)15-12-24-18-25(13-14-26(24)31)30(2,33)32(34,35)36/h4-11,13-14,18,27H,3,12,15-17,19H2,1-2H3,(H,39,40)
InChIKeyPORGWCPOUYMNNN-UHFFFAOYSA-N
MW553.60 g/mol
LogP7.04
Rot. Bonds6

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

4-[9b-[(4-ethylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (PubChem CID 122676159) has the molecular formula C32H31F4NO3 and a molecular weight of 553.60 g/mol. Its IUPAC name is 4-[9b-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
PubChem CID122676159
Molecular FormulaC32H31F4NO3
Molecular Weight553.60 g/mol
Exact Mass553.22
IUPAC Name4-[9b-[(4-ethylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
SMILESCCc1ccc(CC23CCN(C(=O)c4ccc(C(=O)O)cc4)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C32H31F4NO3/c1-3-20-4-6-21(7-5-20)19-31-16-17-37(28(38)22-8-10-23(11-9-22)29(39)40)27(31)15-12-24-18-25(13-14-26(24)31)30(2,33)32(34,35)36/h4-11,13-14,18,27H,3,12,15-17,19H2,1-2H3,(H,39,40)
InChIKeyPORGWCPOUYMNNN-UHFFFAOYSA-N
XLogP7.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[9b-[(4-ethylphenyl)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-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (CID 122676159) is 4-[9b-[(4-ethylphenyl)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-[(4-ethylphenyl)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-[(4-ethylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid is CCc1ccc(CC23CCN(C(=O)c4ccc(C(=O)O)cc4)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)cc1.
What is the InChIKey of 4-[9b-[(4-ethylphenyl)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 PORGWCPOUYMNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4NO3/c1-3-20-4-6-21(7-5-20)19-31-16-17-37(28(38)22-8-10-23(11-9-22)29(39)40)27(31)15-12-24-18-25(13-14-26(24)31)30(2,33)32(34,35)36/h4-11,13-14,18,27H,3,12,15-17,19H2,1-2H3,(H,39,40).
What are the key properties of 4-[9b-[(4-ethylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid?
4-[9b-[(4-ethylphenyl)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 553.60 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-[(4-ethylphenyl)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 122676159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).