3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C26H28F3N5O2 — CID 130338379

IUPAC3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H28F3N5O2/c1-36-24-14-17(25(30)35)7-8-22(24)32-11-3-4-19-15-20-21(33-18-9-12-31-13-10-18)5-2-6-23(20)34(19)16-26(27,28)29/h2,5-8,14-15,18,31-33H,9-13,16H2,1H3,(H2,30,35)
InChIKeyIEPNGSXHWCYCFI-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.94
Rot. Bonds7

About 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 130338379) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Name3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID130338379
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C26H28F3N5O2/c1-36-24-14-17(25(30)35)7-8-22(24)32-11-3-4-19-15-20-21(33-18-9-12-31-13-10-18)5-2-6-23(20)34(19)16-26(27,28)29/h2,5-8,14-15,18,31-33H,9-13,16H2,1H3,(H2,30,35)
InChIKeyIEPNGSXHWCYCFI-UHFFFAOYSA-N
XLogP3.94
TPSA93.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
Rezatapopt
CID 156195543
N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10454026
N-[(1,2-dimethyl-1H-indol-5-yl)methyl]-3-methoxybenzamide
CID 5064384
3-methoxy-N-pyrrolo[1,2-a]quinolin-6-ylbenzenecarboxamide
CID 3561774
3-methoxy-4-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)benzamide
CID 16065828
4-(3-Acetylindol-1-yl)-3-methoxybenzamide
CID 16066440
5-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide
CID 73437676
1-Benzyl-N-[(3-methoxyphenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 16025834
4-(2,4-Difluorophenylamino)-7-(2-(dimethylamino)ethylamino)-6-methoxyquinoline-3-carboxamide
CID 44571224
N-(3-Fluoro-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 53248212
N-(3-Fluoro-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-5-methoxy-1H-indole-2-carboxamide
CID 53248260

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 130338379) is 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CCNCC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is IEPNGSXHWCYCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-36-24-14-17(25(30)35)7-8-22(24)32-11-3-4-19-15-20-21(33-18-9-12-31-13-10-18)5-2-6-23(20)34(19)16-26(27,28)29/h2,5-8,14-15,18,31-33H,9-13,16H2,1H3,(H2,30,35).
What are the key properties of 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 499.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[4-(piperidin-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 130338379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).