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

C24H26F7NO3 — CID 138592540

IUPACcis-(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
SMILESC[C@H]1CC(C(=O)O)CC[C@H]1C(=O)N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21
InChIInChI=1S/C24H26F7NO3/c1-12-10-14(21(34)35)2-5-16(12)20(33)32-9-8-18-17-6-4-15(11-13(17)3-7-19(18)32)22(25,23(26,27)28)24(29,30)31/h4,6,11-12,14,16,18-19H,2-3,5,7-10H2,1H3,(H,34,35)/t12-,14?,16+,18-,19+/m0/s1
InChIKeyWZSTTXDRHKGLJZ-GDDGTDKCSA-N
MW509.46 g/mol
LogP5.74
Rot. Bonds3

About 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

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 (PubChem CID 138592540) has the molecular formula C24H26F7NO3 and a molecular weight of 509.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID138592540
Molecular FormulaC24H26F7NO3
Molecular Weight509.46 g/mol
Exact Mass509.18
IUPAC Namecis-(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
SMILESC[C@H]1CC(C(=O)O)CC[C@H]1C(=O)N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21
InChIInChI=1S/C24H26F7NO3/c1-12-10-14(21(34)35)2-5-16(12)20(33)32-9-8-18-17-6-4-15(11-13(17)3-7-19(18)32)22(25,23(26,27)28)24(29,30)31/h4,6,11-12,14,16,18-19H,2-3,5,7-10H2,1H3,(H,34,35)/t12-,14?,16+,18-,19+/m0/s1
InChIKeyWZSTTXDRHKGLJZ-GDDGTDKCSA-N
XLogP5.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

(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
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
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
[(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
[(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
[(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
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 155031811
trans-(3R,4R)-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]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122669236
(1S,3S,4S)-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]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122678852
7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(1-methyl-1-nitrosothiolan-3-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxamide
CID 166668808
(3aR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonitrile
CID 166668852
4-[[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 134510968

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC(C(=O)O)CC[C@H]1C(=O)N1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is WZSTTXDRHKGLJZ-GDDGTDKCSA-N. The full InChI is InChI=1S/C24H26F7NO3/c1-12-10-14(21(34)35)2-5-16(12)20(33)32-9-8-18-17-6-4-15(11-13(17)3-7-19(18)32)22(25,23(26,27)28)24(29,30)31/h4,6,11-12,14,16,18-19H,2-3,5,7-10H2,1H3,(H,34,35)/t12-,14?,16+,18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.46 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138592540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).