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

C22H31ClN6 — CID 171643942

IUPAC1-N'-[2-[3-[1-[(5-chloro-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]prop-2-enyl]-1-N-methylethene-1,1-diamine
SMILESC=C(NC)NCC(=C)N1CCCC(NC(=C)NCc2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C22H31ClN6/c1-15(12-25-16(2)24-4)29-9-5-6-20(14-29)27-17(3)26-13-21-11-18-10-19(23)7-8-22(18)28-21/h7-8,10-11,20,24-28H,1-3,5-6,9,12-14H2,4H3
InChIKeyXYOKNEPZBAGVIJ-UHFFFAOYSA-N
MW414.99 g/mol
LogP3.23
Rot. Bonds10

About 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

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 (PubChem CID 171643942) has the molecular formula C22H31ClN6 and a molecular weight of 414.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-N'-[2-[3-[1-[(5-chloro-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]prop-2-enyl]-1-N-methylethene-1,1-diamine
PubChem CID171643942
Molecular FormulaC22H31ClN6
Molecular Weight414.99 g/mol
Exact Mass414.23
IUPAC Name1-N'-[2-[3-[1-[(5-chloro-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]prop-2-enyl]-1-N-methylethene-1,1-diamine
SMILESC=C(NC)NCC(=C)N1CCCC(NC(=C)NCc2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C22H31ClN6/c1-15(12-25-16(2)24-4)29-9-5-6-20(14-29)27-17(3)26-13-21-11-18-10-19(23)7-8-22(18)28-21/h7-8,10-11,20,24-28H,1-3,5-6,9,12-14H2,4H3
InChIKeyXYOKNEPZBAGVIJ-UHFFFAOYSA-N
XLogP3.23
TPSA67.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.99
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]prop-1-en-2-yl]piperidin-3-yl]ethene-1,1-diamine
CID 171644205
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
ethenylcyclopentane;1-N-[(5-methyl-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
CID 171643867
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
CID 174358985

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(NC)NCC(=C)N1CCCC(NC(=C)NCc2cc3cc(Cl)ccc3[nH]2)C1.
What is the InChIKey of 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?
The InChIKey is XYOKNEPZBAGVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6/c1-15(12-25-16(2)24-4)29-9-5-6-20(14-29)27-17(3)26-13-21-11-18-10-19(23)7-8-22(18)28-21/h7-8,10-11,20,24-28H,1-3,5-6,9,12-14H2,4H3.
What are the key properties of 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?
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 has a molecular weight of 414.99 g/mol, XLogP of 3.23, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171643942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).