acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol

C23H33N5O4 — CID 155937919

IUPACacetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol
SMILESCC(=O)O.CCCO[C@@H]1CC[C@H](c2nc(-c3c[nH]c4ccccc34)nn2CCO)C[C@H]1N
InChIInChI=1S/C21H29N5O2.C2H4O2/c1-2-11-28-19-8-7-14(12-17(19)22)21-24-20(25-26(21)9-10-27)16-13-23-18-6-4-3-5-15(16)18;1-2(3)4/h3-6,13-14,17,19,23,27H,2,7-12,22H2,1H3;1H3,(H,3,4)/t14-,17+,19+;/m0./s1
InChIKeyFWLLESMELUHABT-QULYPMOISA-N
MW443.55 g/mol
LogP2.90
Rot. Bonds7

About acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol

acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 155937919) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Nameacetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol
PubChem CID155937919
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Nameacetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol
SMILESCC(=O)O.CCCO[C@@H]1CC[C@H](c2nc(-c3c[nH]c4ccccc34)nn2CCO)C[C@H]1N
InChIInChI=1S/C21H29N5O2.C2H4O2/c1-2-11-28-19-8-7-14(12-17(19)22)21-24-20(25-26(21)9-10-27)16-13-23-18-6-4-3-5-15(16)18;1-2(3)4/h3-6,13-14,17,19,23,27H,2,7-12,22H2,1H3;1H3,(H,3,4)/t14-,17+,19+;/m0./s1
InChIKeyFWLLESMELUHABT-QULYPMOISA-N
XLogP2.90
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-cyclopentyl-1,2,4-triazol-1-yl]ethanol
CID 155500739
2-[3-(1H-indol-3-yl)-5-(1-methylazepan-2-yl)-1,2,4-triazol-1-yl]ethanol
CID 137214471
(1R,2R,4S)-2-amino-4-[5-(1H-indol-3-yl)-2-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155504121
3-(5-cyclobutyl-1-methyl-1,2,4-triazol-3-yl)-1H-indole
CID 137108562
(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride
CID 163334980
1H-indol-3-yl-(3-propoxypiperidin-1-yl)methanone
CID 61171911
(3S)-N-[[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 136746444
ethyl (2R)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135768486
2-(1H-indol-3-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 175946267
6-(1H-indol-3-yl)-1,3,5-triazine-2,4-diamine
CID 14358165
3-(5-cyclopropyl-2-methylpyrimidin-4-yl)-1H-indole
CID 144611466
2-(1H-indol-3-yl)-1-propyl-5-(1,2,4-triazol-4-yl)piperidin-4-amine
CID 67653679

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol (CID 155937919) is acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol is CC(=O)O.CCCO[C@@H]1CC[C@H](c2nc(-c3c[nH]c4ccccc34)nn2CCO)C[C@H]1N.
What is the InChIKey of acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is FWLLESMELUHABT-QULYPMOISA-N. The full InChI is InChI=1S/C21H29N5O2.C2H4O2/c1-2-11-28-19-8-7-14(12-17(19)22)21-24-20(25-26(21)9-10-27)16-13-23-18-6-4-3-5-15(16)18;1-2(3)4/h3-6,13-14,17,19,23,27H,2,7-12,22H2,1H3;1H3,(H,3,4)/t14-,17+,19+;/m0./s1.
What are the key properties of acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol?
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 443.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 155937919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).