N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide

C33H40N6O4S — CID 139543683

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)N2CCc3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C33H40N6O4S/c1-5-9-33(10-11-33)44(42,43)39-12-8-26-27(31(40)35-21-28-22(2)17-23(3)36-32(28)41)18-25(19-29(26)39)24-6-7-30(34-20-24)38-15-13-37(4)14-16-38/h5-7,17-20H,1,8-16,21H2,2-4H3,(H,35,40)(H,36,41)
InChIKeyKRIHFEABRBYNSB-UHFFFAOYSA-N
MW616.79 g/mol
LogP3.54
Rot. Bonds9

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide (PubChem CID 139543683) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
PubChem CID139543683
Molecular FormulaC33H40N6O4S
Molecular Weight616.79 g/mol
Exact Mass616.28
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)N2CCc3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIInChI=1S/C33H40N6O4S/c1-5-9-33(10-11-33)44(42,43)39-12-8-26-27(31(40)35-21-28-22(2)17-23(3)36-32(28)41)18-25(19-29(26)39)24-6-7-30(34-20-24)38-15-13-37(4)14-16-38/h5-7,17-20H,1,8-16,21H2,2-4H3,(H,35,40)(H,36,41)
InChIKeyKRIHFEABRBYNSB-UHFFFAOYSA-N
XLogP3.54
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide (CID 139543683) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide is C=CCC1(S(=O)(=O)N2CCc3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
The InChIKey is KRIHFEABRBYNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-5-9-33(10-11-33)44(42,43)39-12-8-26-27(31(40)35-21-28-22(2)17-23(3)36-32(28)41)18-25(19-29(26)39)24-6-7-30(34-20-24)38-15-13-37(4)14-16-38/h5-7,17-20H,1,8-16,21H2,2-4H3,(H,35,40)(H,36,41).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 3.54, 9 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-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-(1-prop-2-enylcyclopropyl)sulfonyl-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 139543683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).