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

C30H31F6NO3 — CID 159926428

IUPAC4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)CCC1N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H31F6NO3/c1-27(32,30(34,35)36)21-5-8-23-20(16-21)4-9-24-28(23,17-18-2-6-22(31)7-3-18)14-15-37(24)26(40)29(33)12-10-19(11-13-29)25(38)39/h2-3,5-8,16,19,24H,4,9-15,17H2,1H3,(H,38,39)
InChIKeyNZBKXPOHEGHTQB-UHFFFAOYSA-N
MW567.57 g/mol
LogP6.58
Rot. Bonds5

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

4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 159926428) has the molecular formula C30H31F6NO3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
PubChem CID159926428
Molecular FormulaC30H31F6NO3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)CCC1N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H31F6NO3/c1-27(32,30(34,35)36)21-5-8-23-20(16-21)4-9-24-28(23,17-18-2-6-22(31)7-3-18)14-15-37(24)26(40)29(33)12-10-19(11-13-29)25(38)39/h2-3,5-8,16,19,24H,4,9-15,17H2,1H3,(H,38,39)
InChIKeyNZBKXPOHEGHTQB-UHFFFAOYSA-N
XLogP6.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid (CID 159926428) is 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is CC(F)(c1ccc2c(c1)CCC1N(C(=O)C3(F)CCC(C(=O)O)CC3)CCC21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
The InChIKey is NZBKXPOHEGHTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6NO3/c1-27(32,30(34,35)36)21-5-8-23-20(16-21)4-9-24-28(23,17-18-2-6-22(31)7-3-18)14-15-37(24)26(40)29(33)12-10-19(11-13-29)25(38)39/h2-3,5-8,16,19,24H,4,9-15,17H2,1H3,(H,38,39).
What are the key properties of 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid?
4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 567.57 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 159926428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).