[3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol

C19H29FN6O — CID 166940736

IUPAC[3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol
SMILESNCCN1CCC(CN(N)/C=C(\N)c2c(CO)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C19H29FN6O/c20-14-1-2-17-15(9-14)19(18(12-27)24-17)16(22)11-26(23)10-13-3-6-25(7-4-13)8-5-21/h1-2,9,11,13,24,27H,3-8,10,12,21-23H2/b16-11-
InChIKeyDOBAFHBEALDSFR-WJDWOHSUSA-N
MW376.48 g/mol
LogP0.90
Rot. Bonds7

About [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol

[3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol (PubChem CID 166940736) has the molecular formula C19H29FN6O and a molecular weight of 376.48 g/mol. Its IUPAC name is [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol.

Molecular Properties

Compound Name[3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol
PubChem CID166940736
Molecular FormulaC19H29FN6O
Molecular Weight376.48 g/mol
Exact Mass376.24
IUPAC Name[3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol
SMILESNCCN1CCC(CN(N)/C=C(\N)c2c(CO)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C19H29FN6O/c20-14-1-2-17-15(9-14)19(18(12-27)24-17)16(22)11-26(23)10-13-3-6-25(7-4-13)8-5-21/h1-2,9,11,13,24,27H,3-8,10,12,21-23H2/b16-11-
InChIKeyDOBAFHBEALDSFR-WJDWOHSUSA-N
XLogP0.90
TPSA120.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940698
1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940705
2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
CID 166940387
N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide
CID 162435083
2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
CID 162435522
1-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl]piperidin-4-amine
CID 59238974
1-(2,4-difluorophenyl)-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanamine
CID 107520324
1-(2,4-difluorophenyl)-N'-methyl-N'-[(1-methylpiperidin-4-yl)methyl]ethane-1,2-diamine
CID 107521151
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 55218660
[5-fluoro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]methanol
CID 55175384
3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate
CID 163853091
1-(2-aminoethyl)-N-(3-fluorophenyl)piperidin-4-amine
CID 117027556

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol?
The IUPAC name of [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol (CID 166940736) is [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol.
What is the SMILES notation for [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol?
The canonical SMILES for [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol is NCCN1CCC(CN(N)/C=C(\N)c2c(CO)[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol?
The InChIKey is DOBAFHBEALDSFR-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H29FN6O/c20-14-1-2-17-15(9-14)19(18(12-27)24-17)16(22)11-26(23)10-13-3-6-25(7-4-13)8-5-21/h1-2,9,11,13,24,27H,3-8,10,12,21-23H2/b16-11-.
What are the key properties of [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol?
[3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol has a molecular weight of 376.48 g/mol, XLogP of 0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol is sourced from PubChem (CID 166940736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).