N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide

C28H32N6O4 — CID 11952407

IUPACN-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCNC(=O)c1cc(C(C)(C)C)cc(NC(=O)c2cc3cccc(Oc4ccnc(NC)n4)c3n2C)c1OC
InChIInChI=1S/C28H32N6O4/c1-28(2,3)17-14-18(25(35)29-4)24(37-7)19(15-17)32-26(36)20-13-16-9-8-10-21(23(16)34(20)6)38-22-11-12-31-27(30-5)33-22/h8-15H,1-7H3,(H,29,35)(H,32,36)(H,30,31,33)
InChIKeyVFZWWQXRGUVQFR-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.72
Rot. Bonds7

About N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide

N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 11952407) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID11952407
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCNC(=O)c1cc(C(C)(C)C)cc(NC(=O)c2cc3cccc(Oc4ccnc(NC)n4)c3n2C)c1OC
InChIInChI=1S/C28H32N6O4/c1-28(2,3)17-14-18(25(35)29-4)24(37-7)19(15-17)32-26(36)20-13-16-9-8-10-21(23(16)34(20)6)38-22-11-12-31-27(30-5)33-22/h8-15H,1-7H3,(H,29,35)(H,32,36)(H,30,31,33)
InChIKeyVFZWWQXRGUVQFR-UHFFFAOYSA-N
XLogP4.72
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-aminopyrimidin-4-yl)oxy-N-[5-tert-butyl-3-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 23540354
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(dimethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10460590
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-(2-imidazol-1-ylethylamino)pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 23540350
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide
CID 11949922
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[2-[2-(4-tert-butylpiperazin-1-yl)ethyl]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
CID 10394904
7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
CID 23540363
N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 11720449
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 46181755
N-(5-tert-butyl-2-methylsulfinylphenyl)-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
CID 11599359
3-amino-5-tert-butyl-2-methoxy-N-methylbenzenesulfonamide;7-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
CID 172777306
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dihydroxyamino)-1-methylindole-2-carboxamide
CID 89175219

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 11952407) is N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide is CNC(=O)c1cc(C(C)(C)C)cc(NC(=O)c2cc3cccc(Oc4ccnc(NC)n4)c3n2C)c1OC.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is VFZWWQXRGUVQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-28(2,3)17-14-18(25(35)29-4)24(37-7)19(15-17)32-26(36)20-13-16-9-8-10-21(23(16)34(20)6)38-22-11-12-31-27(30-5)33-22/h8-15H,1-7H3,(H,29,35)(H,32,36)(H,30,31,33).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-(methylcarbamoyl)phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 11952407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).