N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride

C20H23ClN4S — CID 57398365

IUPACN'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride
SMILESCN1CC=C(c2c[nH]c3ccc(C/N=C(\N)c4cccs4)cc23)CC1.Cl
InChIInChI=1S/C20H22N4S.ClH/c1-24-8-6-15(7-9-24)17-13-22-18-5-4-14(11-16(17)18)12-23-20(21)19-3-2-10-25-19;/h2-6,10-11,13,22H,7-9,12H2,1H3,(H2,21,23);1H
InChIKeyYYPDGMVBVHNDAC-UHFFFAOYSA-N
MW386.95 g/mol
LogP4.28
Rot. Bonds4

About N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride

N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride (PubChem CID 57398365) has the molecular formula C20H23ClN4S and a molecular weight of 386.95 g/mol. Its IUPAC name is N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride
PubChem CID57398365
Molecular FormulaC20H23ClN4S
Molecular Weight386.95 g/mol
Exact Mass386.13
IUPAC NameN'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride
SMILESCN1CC=C(c2c[nH]c3ccc(C/N=C(\N)c4cccs4)cc23)CC1.Cl
InChIInChI=1S/C20H22N4S.ClH/c1-24-8-6-15(7-9-24)17-13-22-18-5-4-14(11-16(17)18)12-23-20(21)19-3-2-10-25-19;/h2-6,10-11,13,22H,7-9,12H2,1H3,(H2,21,23);1H
InChIKeyYYPDGMVBVHNDAC-UHFFFAOYSA-N
XLogP4.28
TPSA57.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate
CID 15951273
5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;ethane
CID 143668199
2-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-(3-phenylphenyl)ethanone
CID 23003762
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenoxy-1H-indole;oxalic acid
CID 44533059
N-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carboxamide;hydrate;hydrochloride
CID 67923514
but-2-enedioic acid;N-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]propanamide
CID 70105932
N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-6-yl]-2,3-dihydrothiophene-5-carboximidamide;N-methylethanamine
CID 143559817
1-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-methylphenyl)ethanone
CID 113086953
5-bromo-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 126455284
but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-2-ylsulfanyl-1H-indole
CID 67712986
5-methoxy-3-[1-(2-methoxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 71939904
2-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;bis(N-ethyl-3-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine);tetrakis(3-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N-methylcyclohexan-1-amine)
CID 162064286

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride?
The IUPAC name of N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride (CID 57398365) is N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride is CN1CC=C(c2c[nH]c3ccc(C/N=C(\N)c4cccs4)cc23)CC1.Cl.
What is the InChIKey of N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride?
The InChIKey is YYPDGMVBVHNDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S.ClH/c1-24-8-6-15(7-9-24)17-13-22-18-5-4-14(11-16(17)18)12-23-20(21)19-3-2-10-25-19;/h2-6,10-11,13,22H,7-9,12H2,1H3,(H2,21,23);1H.
What are the key properties of N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride?
N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]thiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 57398365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).