[1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate

C30H36F3N3O6 — CID 69446718

IUPAC[1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate
SMILESC[NH+](C)C1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H35N3O4.C2HF3O2/c1-29(2)22-10-13-30(14-11-22)25(32)17-31-24-9-8-20(28(33)34)16-23(24)26(19-6-4-3-5-7-19)27(31)21-12-15-35-18-21;3-2(4,5)1(6)7/h8-9,12,15-16,18-19,22H,3-7,10-11,13-14,17H2,1-2H3,(H,33,34);(H,6,7)
InChIKeyITSZGNNFWLQNNB-UHFFFAOYSA-N
MW591.63 g/mol
LogP3.08
Rot. Bonds6

About [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate

[1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 69446718) has the molecular formula C30H36F3N3O6 and a molecular weight of 591.63 g/mol. Its IUPAC name is [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID69446718
Molecular FormulaC30H36F3N3O6
Molecular Weight591.63 g/mol
Exact Mass591.26
IUPAC Name[1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate
SMILESC[NH+](C)C1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H35N3O4.C2HF3O2/c1-29(2)22-10-13-30(14-11-22)25(32)17-31-24-9-8-20(28(33)34)16-23(24)26(19-6-4-3-5-7-19)27(31)21-12-15-35-18-21;3-2(4,5)1(6)7/h8-9,12,15-16,18-19,22H,3-7,10-11,13-14,17H2,1-2H3,(H,33,34);(H,6,7)
InChIKeyITSZGNNFWLQNNB-UHFFFAOYSA-N
XLogP3.08
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.63
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-Carboxypiperidin-1-Yl)-2-Oxoethyl]-3-Cyclohexyl-2-Furan-3-Yl-1h-Indole-6-Carboxylic Acid
CID 10435195
6-[(2,5-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 25172916
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-furan-3-yl-1H-indole-6-carboxylic acid
CID 6480931
3-cyclohexyl-2-(3-furyl)-1-[2-oxo-2-(4-pyrrolidin-1-yl-1-piperidyl)ethyl]indole-6-carboxylic Acid
CID 11375542
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-furan-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311699
1-[2-[4-(Azetidin-1-yl)-1-piperidyl]-2-oxo-ethyl]-3-cyclohexyl-2-(3-furyl)indole-6-carboxylic acid
CID 6480935
1-Cyclohexyl-2-(3-furyl)-3-methyl-indole-5-carboxylic acid
CID 16076181
N-[2-(Furan-2-YL)ethyl]-1,2,3-trimethyl-1H-indole-5-carboxamide
CID 20940054
(E)-3-[4-[[2-[[3-cyclohexyl-2-(3-furyl)-1H-indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 10280418
[4-[[[1-[(3-Carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 11028729
(E)-3-[4-[[1-[(17-cyclohexyl-5-oxa-10-azatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11650155
3-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 17964355

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate (CID 69446718) is [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate is C[NH+](C)C1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is ITSZGNNFWLQNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4.C2HF3O2/c1-29(2)22-10-13-30(14-11-22)25(32)17-31-24-9-8-20(28(33)34)16-23(24)26(19-6-4-3-5-7-19)27(31)21-12-15-35-18-21;3-2(4,5)1(6)7/h8-9,12,15-16,18-19,22H,3-7,10-11,13-14,17H2,1-2H3,(H,33,34);(H,6,7).
What are the key properties of [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate?
[1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 591.63 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[5-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]piperidin-4-yl]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 69446718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).