4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid

C33H26Cl2F7NO3 — CID 145184359

IUPAC4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
SMILESC=C(C)c1ccc(CC2CN(C(=O)c3cc(Cl)c(C(=O)O)cc3Cl)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1
InChIInChI=1S/C33H26Cl2F7NO3/c1-16(2)18-5-3-17(4-6-18)11-20-15-43(29(44)23-13-26(35)24(30(45)46)14-25(23)34)27-10-7-19-12-21(8-9-22(19)28(20)27)31(36,32(37,38)39)33(40,41)42/h3-6,8-9,12-14,20,27-28H,1,7,10-11,15H2,2H3,(H,45,46)/t20?,27-,28+/m1/s1
InChIKeyWJYXMECNTPVZIT-UNYBACTRSA-N
MW688.47 g/mol
LogP9.43
Rot. Bonds6

About 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid

4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid (PubChem CID 145184359) has the molecular formula C33H26Cl2F7NO3 and a molecular weight of 688.47 g/mol. Its IUPAC name is 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
PubChem CID145184359
Molecular FormulaC33H26Cl2F7NO3
Molecular Weight688.47 g/mol
Exact Mass687.12
IUPAC Name4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
SMILESC=C(C)c1ccc(CC2CN(C(=O)c3cc(Cl)c(C(=O)O)cc3Cl)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1
InChIInChI=1S/C33H26Cl2F7NO3/c1-16(2)18-5-3-17(4-6-18)11-20-15-43(29(44)23-13-26(35)24(30(45)46)14-25(23)34)27-10-7-19-12-21(8-9-22(19)28(20)27)31(36,32(37,38)39)33(40,41)42/h3-6,8-9,12-14,20,27-28H,1,7,10-11,15H2,2H3,(H,45,46)/t20?,27-,28+/m1/s1
InChIKeyWJYXMECNTPVZIT-UNYBACTRSA-N
XLogP9.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.47
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid with MolForge

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Related Compounds

[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-cyclobutylmethanone
CID 145184088
1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-2-(oxan-4-yl)ethanone
CID 145183767
(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl chloride
CID 147854342
4-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid
CID 122676318
1-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-3,3,3-trifluoropropan-1-one
CID 145184073
cis-(3S,4R)-4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 138592540
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclobutyl)methanone
CID 145184308
[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(1-hydroxycyclooctyl)methanone
CID 145184296
[(9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]-(3-methyl-1-oxo-1,4-thiazinan-4-yl)methanone
CID 166668778
N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide
CID 134433978
4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122678929
4-[[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]-2-chlorobenzoic acid
CID 122678758

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid?
The IUPAC name of 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid (CID 145184359) is 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid?
The canonical SMILES for 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid is C=C(C)c1ccc(CC2CN(C(=O)c3cc(Cl)c(C(=O)O)cc3Cl)[C@@H]3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4[C@H]23)cc1.
What is the InChIKey of 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid?
The InChIKey is WJYXMECNTPVZIT-UNYBACTRSA-N. The full InChI is InChI=1S/C33H26Cl2F7NO3/c1-16(2)18-5-3-17(4-6-18)11-20-15-43(29(44)23-13-26(35)24(30(45)46)14-25(23)34)27-10-7-19-12-21(8-9-22(19)28(20)27)31(36,32(37,38)39)33(40,41)42/h3-6,8-9,12-14,20,27-28H,1,7,10-11,15H2,2H3,(H,45,46)/t20?,27-,28+/m1/s1.
What are the key properties of 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid?
4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid has a molecular weight of 688.47 g/mol, XLogP of 9.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-[(4-prop-1-en-2-ylphenyl)methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-2,5-dichlorobenzoic acid is sourced from PubChem (CID 145184359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).