ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid

C36H51F3IN5O4S — CID 166555552

IUPACethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid
SMILESCC.CC.CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCCCC(=O)O)CC4)cccc3n2CC(F)(F)F)c(OC)c1.SI
InChIInChI=1S/C32H38F3N5O4.2C2H6.HIS/c1-36-31(43)22-11-12-27(29(19-22)44-2)37-15-6-7-24-20-25-26(8-5-9-28(25)40(24)21-32(33,34)35)38-23-13-17-39(18-14-23)16-4-3-10-30(41)42;3*1-2/h5,8-9,11-12,19-20,23,37-38H,3-4,10,13-18,21H2,1-2H3,(H,36,43)(H,41,42);2*1-2H3;2H
InChIKeyGQVMVODWIOOYNR-UHFFFAOYSA-N
MW833.80 g/mol
LogP8.49
Rot. Bonds12

About ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid

ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid (PubChem CID 166555552) has the molecular formula C36H51F3IN5O4S and a molecular weight of 833.80 g/mol. Its IUPAC name is ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid.

Molecular Properties

Compound Nameethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid
PubChem CID166555552
Molecular FormulaC36H51F3IN5O4S
Molecular Weight833.80 g/mol
Exact Mass833.27
IUPAC Nameethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid
SMILESCC.CC.CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCCCC(=O)O)CC4)cccc3n2CC(F)(F)F)c(OC)c1.SI
InChIInChI=1S/C32H38F3N5O4.2C2H6.HIS/c1-36-31(43)22-11-12-27(29(19-22)44-2)37-15-6-7-24-20-25-26(8-5-9-28(25)40(24)21-32(33,34)35)38-23-13-17-39(18-14-23)16-4-3-10-30(41)42;3*1-2/h5,8-9,11-12,19-20,23,37-38H,3-4,10,13-18,21H2,1-2H3,(H,36,43)(H,41,42);2*1-2H3;2H
InChIKeyGQVMVODWIOOYNR-UHFFFAOYSA-N
XLogP8.49
TPSA107.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.80
LogP ≤ 58.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid with MolForge

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Related Compounds

methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate
CID 166555104
tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate
CID 166554922
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042
S-[3-methoxy-4-[3-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]thiohydroxylamine
CID 156712435
3-methoxy-4-[3-[4-[[1-(3-methoxypropyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
CID 174145382
N-[1-(2-methoxyethyl)piperidin-4-yl]-2-[3-[2-methoxy-4-(methylaminosulfanyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712840
4-[3-[4-(cyclohexylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide;1-oxa-7-azaspiro[3.5]nonane
CID 156712351
3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 170251321
4-[3-[4-[[1-iodo-4-methyl-4-(methylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 170250328
3-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-N-methylbenzamide
CID 171531682
4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine
CID 156712956
1-[4-[3-[4-[[(3R,4S)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]ethanone
CID 170244761

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid?
The IUPAC name of ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid (CID 166555552) is ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid.
What is the SMILES notation for ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid?
The canonical SMILES for ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid is CC.CC.CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCCCC(=O)O)CC4)cccc3n2CC(F)(F)F)c(OC)c1.SI.
What is the InChIKey of ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid?
The InChIKey is GQVMVODWIOOYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O4.2C2H6.HIS/c1-36-31(43)22-11-12-27(29(19-22)44-2)37-15-6-7-24-20-25-26(8-5-9-28(25)40(24)21-32(33,34)35)38-23-13-17-39(18-14-23)16-4-3-10-30(41)42;3*1-2/h5,8-9,11-12,19-20,23,37-38H,3-4,10,13-18,21H2,1-2H3,(H,36,43)(H,41,42);2*1-2H3;2H.
What are the key properties of ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid?
ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid has a molecular weight of 833.80 g/mol, XLogP of 8.49, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentanoic acid;thiohypoiodous acid is sourced from PubChem (CID 166555552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).