1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane

C24H35ClN4 — CID 171644239

IUPAC1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane
SMILESC=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C)C1.C=CCC1CCC1
InChIInChI=1S/C17H23ClN4.C7H12/c1-12(20-15-4-3-7-22(2)11-15)19-10-16-9-13-8-14(18)5-6-17(13)21-16;1-2-4-7-5-3-6-7/h5-6,8-9,15,19-21H,1,3-4,7,10-11H2,2H3;2,7H,1,3-6H2
InChIKeyGPLLNIQFTJXAKO-UHFFFAOYSA-N
MW415.03 g/mol
LogP5.43
Rot. Bonds7

About 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane

1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane (PubChem CID 171644239) has the molecular formula C24H35ClN4 and a molecular weight of 415.03 g/mol. Its IUPAC name is 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane.

Molecular Properties

Compound Name1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane
PubChem CID171644239
Molecular FormulaC24H35ClN4
Molecular Weight415.03 g/mol
Exact Mass414.26
IUPAC Name1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane
SMILESC=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C)C1.C=CCC1CCC1
InChIInChI=1S/C17H23ClN4.C7H12/c1-12(20-15-4-3-7-22(2)11-15)19-10-16-9-13-8-14(18)5-6-17(13)21-16;1-2-4-7-5-3-6-7/h5-6,8-9,15,19-21H,1,3-4,7,10-11H2,2H3;2,7H,1,3-6H2
InChIKeyGPLLNIQFTJXAKO-UHFFFAOYSA-N
XLogP5.43
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.03
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644016
ethenylcyclopentane;1-N-[(5-methyl-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
CID 171643867
ethenylcyclohexane;1-N-[(5-methyl-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
CID 171643967
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-methyl-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;N-prop-2-enylprop-1-en-2-amine
CID 171644270
ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
CID 171644486
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-[(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-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine
CID 171644205

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane?
The IUPAC name of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane (CID 171644239) is 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane.
What is the SMILES notation for 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane?
The canonical SMILES for 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane is C=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C)C1.C=CCC1CCC1.
What is the InChIKey of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane?
The InChIKey is GPLLNIQFTJXAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4.C7H12/c1-12(20-15-4-3-7-22(2)11-15)19-10-16-9-13-8-14(18)5-6-17(13)21-16;1-2-4-7-5-3-6-7/h5-6,8-9,15,19-21H,1,3-4,7,10-11H2,2H3;2,7H,1,3-6H2.
What are the key properties of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane?
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane has a molecular weight of 415.03 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane is sourced from PubChem (CID 171644239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).