N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide

C30H42N6O4S — CID 155922258

IUPACN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2CCN3S(=O)(=O)C(C)C)C(=O)N1
InChIInChI=1S/C30H42N6O4S/c1-19(2)41(39,40)36-9-8-24-25(29(37)32-18-26-20(3)14-21(4)33-30(26)38)15-23(16-27(24)36)22-6-7-28(31-17-22)35-12-10-34(5)11-13-35/h6-7,15-17,19-21,26H,8-14,18H2,1-5H3,(H,32,37)(H,33,38)
InChIKeyBRGLTBCICFEOAA-UHFFFAOYSA-N
MW582.77 g/mol
LogP2.49
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide

N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide (PubChem CID 155922258) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide
PubChem CID155922258
Molecular FormulaC30H42N6O4S
Molecular Weight582.77 g/mol
Exact Mass582.30
IUPAC NameN-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide
SMILESCC1CC(C)C(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2CCN3S(=O)(=O)C(C)C)C(=O)N1
InChIInChI=1S/C30H42N6O4S/c1-19(2)41(39,40)36-9-8-24-25(29(37)32-18-26-20(3)14-21(4)33-30(26)38)15-23(16-27(24)36)22-6-7-28(31-17-22)35-12-10-34(5)11-13-35/h6-7,15-17,19-21,26H,8-14,18H2,1-5H3,(H,32,37)(H,33,38)
InChIKeyBRGLTBCICFEOAA-UHFFFAOYSA-N
XLogP2.49
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide (CID 155922258) is N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide is CC1CC(C)C(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2CCN3S(=O)(=O)C(C)C)C(=O)N1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is BRGLTBCICFEOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-19(2)41(39,40)36-9-8-24-25(29(37)32-18-26-20(3)14-21(4)33-30(26)38)15-23(16-27(24)36)22-6-7-28(31-17-22)35-12-10-34(5)11-13-35/h6-7,15-17,19-21,26H,8-14,18H2,1-5H3,(H,32,37)(H,33,38).
What are the key properties of N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide?
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 582.77 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylsulfonyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 155922258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).