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

C22H26ClF3N4 — CID 171644406

IUPAC1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine
SMILESC=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C(=C)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C22H26ClF3N4/c1-14(21(7-8-21)22(24,25)26)30-9-3-4-18(13-30)28-15(2)27-12-19-11-16-10-17(23)5-6-20(16)29-19/h5-6,10-11,18,27-29H,1-4,7-9,12-13H2
InChIKeyPXDGJYITJFMVOR-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.29
Rot. Bonds7

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

1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine (PubChem CID 171644406) has the molecular formula C22H26ClF3N4 and a molecular weight of 438.93 g/mol. Its IUPAC name is 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine
PubChem CID171644406
Molecular FormulaC22H26ClF3N4
Molecular Weight438.93 g/mol
Exact Mass438.18
IUPAC Name1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine
SMILESC=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C(=C)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C22H26ClF3N4/c1-14(21(7-8-21)22(24,25)26)30-9-3-4-18(13-30)28-15(2)27-12-19-11-16-10-17(23)5-6-20(16)29-19/h5-6,10-11,18,27-29H,1-4,7-9,12-13H2
InChIKeyPXDGJYITJFMVOR-UHFFFAOYSA-N
XLogP5.29
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine with MolForge

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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
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-[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-(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
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
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 174357589
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
CID 174358985
N-amino-N'-[1-[3-[1-[(5-methyl-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]ethenyl]methanimidamide
CID 171644166

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine (CID 171644406) is 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]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-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine is C=C(NCc1cc2cc(Cl)ccc2[nH]1)NC1CCCN(C(=C)C2(C(F)(F)F)CC2)C1.
What is the InChIKey of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine?
The InChIKey is PXDGJYITJFMVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4/c1-14(21(7-8-21)22(24,25)26)30-9-3-4-18(13-30)28-15(2)27-12-19-11-16-10-17(23)5-6-20(16)29-19/h5-6,10-11,18,27-29H,1-4,7-9,12-13H2.
What are the key properties of 1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine?
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine has a molecular weight of 438.93 g/mol, XLogP of 5.29, 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-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine is sourced from PubChem (CID 171644406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).