N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide

C33H40N6O6S — CID 10326900

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(C(=O)N5CCN(C)CC5)c4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C33H40N6O6S/c1-33(2,3)22-18-24(30(44-6)25(19-22)36-46(7,42)43)35-31(40)27-17-21-9-8-10-28(29(21)38(27)5)45-23-11-12-34-26(20-23)32(41)39-15-13-37(4)14-16-39/h8-12,17-20,36H,13-16H2,1-7H3,(H,35,40)
InChIKeyMAABOYWIPSQEMY-UHFFFAOYSA-N
MW648.79 g/mol
LogP4.68
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide (PubChem CID 10326900) has the molecular formula C33H40N6O6S and a molecular weight of 648.79 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide
PubChem CID10326900
Molecular FormulaC33H40N6O6S
Molecular Weight648.79 g/mol
Exact Mass648.27
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(C(=O)N5CCN(C)CC5)c4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C33H40N6O6S/c1-33(2,3)22-18-24(30(44-6)25(19-22)36-46(7,42)43)35-31(40)27-17-21-9-8-10-28(29(21)38(27)5)45-23-11-12-34-26(20-23)32(41)39-15-13-37(4)14-16-39/h8-12,17-20,36H,13-16H2,1-7H3,(H,35,40)
InChIKeyMAABOYWIPSQEMY-UHFFFAOYSA-N
XLogP4.68
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.79
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide (CID 10326900) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(C(=O)N5CCN(C)CC5)c4)c3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide?
The InChIKey is MAABOYWIPSQEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O6S/c1-33(2,3)22-18-24(30(44-6)25(19-22)36-46(7,42)43)35-31(40)27-17-21-9-8-10-28(29(21)38(27)5)45-23-11-12-34-26(20-23)32(41)39-15-13-37(4)14-16-39/h8-12,17-20,36H,13-16H2,1-7H3,(H,35,40).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide has a molecular weight of 648.79 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxamide is sourced from PubChem (CID 10326900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).