1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol

C34H40F3N5O — CID 142488572

IUPAC1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol
SMILESC/N=C1\CCN(c2ncc(C(F)(F)F)cn2)C\C1=C(\C)c1cc(C)c(O)c2[nH]ccc12.CCCc1cccc(CC)c1C
InChIInChI=1S/C22H22F3N5O.C12H18/c1-12-8-16(15-4-6-27-19(15)20(12)31)13(2)17-11-30(7-5-18(17)26-3)21-28-9-14(10-29-21)22(23,24)25;1-4-7-12-9-6-8-11(5-2)10(12)3/h4,6,8-10,27,31H,5,7,11H2,1-3H3;6,8-9H,4-5,7H2,1-3H3/b17-13+,26-18+;
InChIKeyXDQXWIAHXUGTQL-ZKHVCMJYSA-N
MW591.72 g/mol
LogP8.26
Rot. Bonds5

About 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol

1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol (PubChem CID 142488572) has the molecular formula C34H40F3N5O and a molecular weight of 591.72 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol
PubChem CID142488572
Molecular FormulaC34H40F3N5O
Molecular Weight591.72 g/mol
Exact Mass591.32
IUPAC Name1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol
SMILESC/N=C1\CCN(c2ncc(C(F)(F)F)cn2)C\C1=C(\C)c1cc(C)c(O)c2[nH]ccc12.CCCc1cccc(CC)c1C
InChIInChI=1S/C22H22F3N5O.C12H18/c1-12-8-16(15-4-6-27-19(15)20(12)31)13(2)17-11-30(7-5-18(17)26-3)21-28-9-14(10-29-21)22(23,24)25;1-4-7-12-9-6-8-11(5-2)10(12)3/h4,6,8-10,27,31H,5,7,11H2,1-3H3;6,8-9H,4-5,7H2,1-3H3/b17-13+,26-18+;
InChIKeyXDQXWIAHXUGTQL-ZKHVCMJYSA-N
XLogP8.26
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Intoplicine
CID 65954
7-[(2,5-Dimethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2896251
7-[Mesityl(2-pyridinylamino)methyl]-8-quinolinol
CID 5198770
2-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenol
CID 145952625
7-(((6-Methylpyridin-2-yl)amino)(4-(trifluoromethyl)phenyl)methyl)quinolin-8-ol
CID 3265071
7-[Phenyl(2-pyrimidinylamino)methyl]-8-quinolinol
CID 4187781
7-{[(4-Methylpyridin-2-yl)amino][4-(trifluoromethyl)phenyl]methyl}quinolin-8-ol
CID 4645825
5-[(2,4-Diaminopyrimidin-5-yl)methyl]-2-methyl-7-prop-2-enylquinolin-8-ol
CID 12849778
US11839613, Example 307
CID 150232897
2-hydroxy-5-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzonitrile
CID 162665549
US10870639, Example 23
CID 146306353
US20250136596, Example 7
CID 172556509

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol?
The IUPAC name of 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol (CID 142488572) is 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol.
What is the SMILES notation for 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol?
The canonical SMILES for 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol is C/N=C1\CCN(c2ncc(C(F)(F)F)cn2)C\C1=C(\C)c1cc(C)c(O)c2[nH]ccc12.CCCc1cccc(CC)c1C.
What is the InChIKey of 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol?
The InChIKey is XDQXWIAHXUGTQL-ZKHVCMJYSA-N. The full InChI is InChI=1S/C22H22F3N5O.C12H18/c1-12-8-16(15-4-6-27-19(15)20(12)31)13(2)17-11-30(7-5-18(17)26-3)21-28-9-14(10-29-21)22(23,24)25;1-4-7-12-9-6-8-11(5-2)10(12)3/h4,6,8-10,27,31H,5,7,11H2,1-3H3;6,8-9H,4-5,7H2,1-3H3/b17-13+,26-18+;.
What are the key properties of 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol?
1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol has a molecular weight of 591.72 g/mol, XLogP of 8.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol is sourced from PubChem (CID 142488572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).