1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine

C22H30ClN5 — CID 171644016

IUPAC1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
SMILESC=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C(=C)NC2CCC2)C1
InChIInChI=1S/C22H30ClN5/c1-15(24-13-21-12-17-11-18(23)8-9-22(17)27-21)25-20-7-4-10-28(14-20)16(2)26-19-5-3-6-19/h8-9,11-12,19-20,24-27H,1-7,10,13-14H2
InChIKeyOJMCGRCNLIJIJI-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.05
Rot. Bonds8

About 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine

1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine (PubChem CID 171644016) has the molecular formula C22H30ClN5 and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
PubChem CID171644016
Molecular FormulaC22H30ClN5
Molecular Weight399.97 g/mol
Exact Mass399.22
IUPAC Name1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
SMILESC=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C(=C)NC2CCC2)C1
InChIInChI=1S/C22H30ClN5/c1-15(24-13-21-12-17-11-18(23)8-9-22(17)27-21)25-20-7-4-10-28(14-20)16(2)26-19-5-3-6-19/h8-9,11-12,19-20,24-27H,1-7,10,13-14H2
InChIKeyOJMCGRCNLIJIJI-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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'-[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-(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-[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-[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
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
4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide
CID 174357397
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 174357589
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-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
CID 174358985

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine?
The IUPAC name of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine (CID 171644016) is 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]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-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine is C=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C(=C)NC2CCC2)C1.
What is the InChIKey of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine?
The InChIKey is OJMCGRCNLIJIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5/c1-15(24-13-21-12-17-11-18(23)8-9-22(17)27-21)25-20-7-4-10-28(14-20)16(2)26-19-5-3-6-19/h8-9,11-12,19-20,24-27H,1-7,10,13-14H2.
What are the key properties of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine?
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine has a molecular weight of 399.97 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine is sourced from PubChem (CID 171644016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).