N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide

C23H26F3IN4O — CID 140694667

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(I)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3IN4O/c1-2-29-9-11-30(12-10-29)15-17-3-5-19(14-20(17)23(24,25)26)28-22(32)31-8-7-16-13-18(27)4-6-21(16)31/h3-6,13-14H,2,7-12,15H2,1H3,(H,28,32)
InChIKeyQWEAMGYXILFWLW-UHFFFAOYSA-N
MW558.39 g/mol
LogP5.04
Rot. Bonds4

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide (PubChem CID 140694667) has the molecular formula C23H26F3IN4O and a molecular weight of 558.39 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide
PubChem CID140694667
Molecular FormulaC23H26F3IN4O
Molecular Weight558.39 g/mol
Exact Mass558.11
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(I)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3IN4O/c1-2-29-9-11-30(12-10-29)15-17-3-5-19(14-20(17)23(24,25)26)28-22(32)31-8-7-16-13-18(27)4-6-21(16)31/h3-6,13-14H,2,7-12,15H2,1H3,(H,28,32)
InChIKeyQWEAMGYXILFWLW-UHFFFAOYSA-N
XLogP5.04
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(6-chloropyrimidin-4-yl)oxy-N-[4-[(4-cyclopropylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide;N,N-diethylethanamine
CID 158191668
7-(2-aminopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 59596404
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide
CID 118451883
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 59596340
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide
CID 16745810
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide (CID 140694667) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide is CCN1CCN(Cc2ccc(NC(=O)N3CCc4cc(I)ccc43)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide?
The InChIKey is QWEAMGYXILFWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3IN4O/c1-2-29-9-11-30(12-10-29)15-17-3-5-19(14-20(17)23(24,25)26)28-22(32)31-8-7-16-13-18(27)4-6-21(16)31/h3-6,13-14H,2,7-12,15H2,1H3,(H,28,32).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide has a molecular weight of 558.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 140694667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).