N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C23H30N4O3S — CID 36565838

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c(C)c2)CC1
InChIInChI=1S/C23H30N4O3S/c1-4-25-11-13-26(14-12-25)20-6-7-21(17(2)15-20)24-23(28)19-5-8-22-18(16-19)9-10-27(22)31(3,29)30/h5-8,15-16H,4,9-14H2,1-3H3,(H,24,28)
InChIKeyLIMCIBYLXKAPHW-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.71
Rot. Bonds5

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 36565838) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID36565838
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c(C)c2)CC1
InChIInChI=1S/C23H30N4O3S/c1-4-25-11-13-26(14-12-25)20-6-7-21(17(2)15-20)24-23(28)19-5-8-22-18(16-19)9-10-27(22)31(3,29)30/h5-8,15-16H,4,9-14H2,1-3H3,(H,24,28)
InChIKeyLIMCIBYLXKAPHW-UHFFFAOYSA-N
XLogP2.71
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
4-(difluoromethylsulfonyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 34193952
3-ethoxy-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-methoxybenzamide
CID 36564372
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]thiophene-3-carboxamide
CID 78802774
2-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]quinoline-6-carboxamide
CID 55731125
N-(3-chloro-2-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 1085733
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55335622
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methoxypyridine-3-carboxamide
CID 36566710
N-(4-bromo-2-ethyl-6-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 100801390

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 36565838) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is LIMCIBYLXKAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-4-25-11-13-26(14-12-25)20-6-7-21(17(2)15-20)24-23(28)19-5-8-22-18(16-19)9-10-27(22)31(3,29)30/h5-8,15-16H,4,9-14H2,1-3H3,(H,24,28).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 36565838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).