1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine

C21H28ClN7 — CID 171644205

IUPAC1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine
SMILES[H]/N=C/C=N\NCC(=C)N1CCCC(NC(=C)NCc2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C21H28ClN7/c1-15(12-26-25-8-7-23)29-9-3-4-19(14-29)27-16(2)24-13-20-11-17-10-18(22)5-6-21(17)28-20/h5-8,10-11,19,23-24,26-28H,1-4,9,12-14H2/b23-7+,25-8-
InChIKeyIOKNYJRPZBRQMO-URLDHKAHSA-N
MW413.96 g/mol
LogP3.17
Rot. Bonds10

About 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine

1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine (PubChem CID 171644205) has the molecular formula C21H28ClN7 and a molecular weight of 413.96 g/mol. Its IUPAC name is 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine
PubChem CID171644205
Molecular FormulaC21H28ClN7
Molecular Weight413.96 g/mol
Exact Mass413.21
IUPAC Name1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine
SMILES[H]/N=C/C=N\NCC(=C)N1CCCC(NC(=C)NCc2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C21H28ClN7/c1-15(12-26-25-8-7-23)29-9-3-4-19(14-29)27-16(2)24-13-20-11-17-10-18(22)5-6-21(17)28-20/h5-8,10-11,19,23-24,26-28H,1-4,9,12-14H2/b23-7+,25-8-
InChIKeyIOKNYJRPZBRQMO-URLDHKAHSA-N
XLogP3.17
TPSA91.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.96
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine with MolForge

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Related Compounds

1-N'-[2-[3-[1-[(5-chloro-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]prop-2-enyl]-1-N-methylethene-1,1-diamine
CID 171643942
1-N'-(1-but-1-en-2-ylpiperidin-3-yl)-1-N-[(5-chloro-1H-indol-2-yl)methyl]ethene-1,1-diamine
CID 171644323
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644016
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-(2-methylidenepyrrolidin-1-yl)prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine
CID 171643897
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-(1-piperidin-2-ylethenyl)piperidin-3-yl]ethene-1,1-diamine
CID 171644608
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644406
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(1H-imidazol-5-yl)ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644184
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane
CID 171644239
4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide
CID 174357397
N-amino-N'-[1-[3-[1-[(5-methyl-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]ethenyl]methanimidamide
CID 171644166
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 174357589
ethenylcyclopentane;1-N-[(5-methyl-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
CID 171643867

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine?
The IUPAC name of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine (CID 171644205) is 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine is [H]/N=C/C=N\NCC(=C)N1CCCC(NC(=C)NCc2cc3cc(Cl)ccc3[nH]2)C1.
What is the InChIKey of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine?
The InChIKey is IOKNYJRPZBRQMO-URLDHKAHSA-N. The full InChI is InChI=1S/C21H28ClN7/c1-15(12-26-25-8-7-23)29-9-3-4-19(14-29)27-16(2)24-13-20-11-17-10-18(22)5-6-21(17)28-20/h5-8,10-11,19,23-24,26-28H,1-4,9,12-14H2/b23-7+,25-8-.
What are the key properties of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine?
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine has a molecular weight of 413.96 g/mol, XLogP of 3.17, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine is sourced from PubChem (CID 171644205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).