3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol

C20H27N3O — CID 130338195

IUPAC3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol
SMILESCCn1c(C#CCO)cc2cc(CNC3CCN(C)CC3)ccc21
InChIInChI=1S/C20H27N3O/c1-3-23-19(5-4-12-24)14-17-13-16(6-7-20(17)23)15-21-18-8-10-22(2)11-9-18/h6-7,13-14,18,21,24H,3,8-12,15H2,1-2H3
InChIKeyNERBCBFSFREYBE-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.19
Rot. Bonds4

About 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol

3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol (PubChem CID 130338195) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol
PubChem CID130338195
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol
SMILESCCn1c(C#CCO)cc2cc(CNC3CCN(C)CC3)ccc21
InChIInChI=1S/C20H27N3O/c1-3-23-19(5-4-12-24)14-17-13-16(6-7-20(17)23)15-21-18-8-10-22(2)11-9-18/h6-7,13-14,18,21,24H,3,8-12,15H2,1-2H3
InChIKeyNERBCBFSFREYBE-UHFFFAOYSA-N
XLogP2.19
TPSA40.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
CID 130337882
N-[[1-ethyl-2-[2-(4-fluoroanilino)ethynyl]indol-5-yl]methyl]oxan-4-amine
CID 176572719
N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine
CID 155459137
N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]oxan-4-amine;N-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methyl]oxan-4-amine;N-[[1-ethyl-2-[3-(4-methylanilino)prop-1-ynyl]indol-5-yl]methyl]-1-methylpiperidin-4-amine;N-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
CID 158619641
N-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methyl]-1-methylpiperidin-4-amine
CID 177246933
N-[(3-chloro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 106816236
N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
N-[(1-ethyl-2-methylbenzimidazol-5-yl)methyl]cyclobutanamine
CID 82497497
1-methyl-N-[(4-trimethylsilylphenyl)methyl]piperidin-4-amine
CID 103437564
N-[[4-(aminomethyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 115213157
N-[[4-(diethylaminomethyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 28680147
N-benzyl-1-methylpiperidin-4-amine
CID 1114650

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol (CID 130338195) is 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol is CCn1c(C#CCO)cc2cc(CNC3CCN(C)CC3)ccc21.
What is the InChIKey of 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol?
The InChIKey is NERBCBFSFREYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-23-19(5-4-12-24)14-17-13-16(6-7-20(17)23)15-21-18-8-10-22(2)11-9-18/h6-7,13-14,18,21,24H,3,8-12,15H2,1-2H3.
What are the key properties of 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol?
3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol has a molecular weight of 325.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 130338195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).