N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide

C22H28N4O3S — CID 53160452

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3ccc4c(c3)N(S(C)(=O)=O)CC4)cc2)CC1
InChIInChI=1S/C22H28N4O3S/c1-24-11-13-25(14-12-24)20-7-3-17(4-8-20)16-23-22(27)19-6-5-18-9-10-26(21(18)15-19)30(2,28)29/h3-8,15H,9-14,16H2,1-2H3,(H,23,27)
InChIKeyVCLXVFAIOZSGLQ-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.69
Rot. Bonds5

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide (PubChem CID 53160452) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
PubChem CID53160452
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)c3ccc4c(c3)N(S(C)(=O)=O)CC4)cc2)CC1
InChIInChI=1S/C22H28N4O3S/c1-24-11-13-25(14-12-24)20-7-3-17(4-8-20)16-23-22(27)19-6-5-18-9-10-26(21(18)15-19)30(2,28)29/h3-8,15H,9-14,16H2,1-2H3,(H,23,27)
InChIKeyVCLXVFAIOZSGLQ-UHFFFAOYSA-N
XLogP1.69
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 47050699
N-methyl-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160438
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 5295612
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 110405180
4-[ethylsulfonyl(methyl)amino]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56699116
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 50944989
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007
1-methylsulfonyl-N-(3-propan-2-yloxypropyl)-2,3-dihydroindole-6-carboxamide
CID 53160481
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 50946670
N-[2-(4-aminophenyl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 119548178

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide (CID 53160452) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide is CN1CCN(c2ccc(CNC(=O)c3ccc4c(c3)N(S(C)(=O)=O)CC4)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide?
The InChIKey is VCLXVFAIOZSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-24-11-13-25(14-12-24)20-7-3-17(4-8-20)16-23-22(27)19-6-5-18-9-10-26(21(18)15-19)30(2,28)29/h3-8,15H,9-14,16H2,1-2H3,(H,23,27).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 53160452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).