3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid

C33H41N7O5 — CID 87781518

IUPAC3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid
SMILESCNc1nccc(Oc2cccc3c(-c4c(C(C)(C)C)cc(C(N)=O)c(OC)c4CN4CCN(C)CC4)c(C(=O)O)n(C)c23)n1
InChIInChI=1S/C33H41N7O5/c1-33(2,3)22-17-20(30(34)41)29(44-7)21(18-40-15-13-38(5)14-16-40)25(22)26-19-9-8-10-23(27(19)39(6)28(26)31(42)43)45-24-11-12-36-32(35-4)37-24/h8-12,17H,13-16,18H2,1-7H3,(H2,34,41)(H,42,43)(H,35,36,37)
InChIKeyDKLCSIKBZXTUEF-UHFFFAOYSA-N
MW615.74 g/mol
LogP4.32
Rot. Bonds9

About 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid

3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid (PubChem CID 87781518) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid
PubChem CID87781518
Molecular FormulaC33H41N7O5
Molecular Weight615.74 g/mol
Exact Mass615.32
IUPAC Name3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid
SMILESCNc1nccc(Oc2cccc3c(-c4c(C(C)(C)C)cc(C(N)=O)c(OC)c4CN4CCN(C)CC4)c(C(=O)O)n(C)c23)n1
InChIInChI=1S/C33H41N7O5/c1-33(2,3)22-17-20(30(34)41)29(44-7)21(18-40-15-13-38(5)14-16-40)25(22)26-19-9-8-10-23(27(19)39(6)28(26)31(42)43)45-24-11-12-36-32(35-4)37-24/h8-12,17H,13-16,18H2,1-7H3,(H2,34,41)(H,42,43)(H,35,36,37)
InChIKeyDKLCSIKBZXTUEF-UHFFFAOYSA-N
XLogP4.32
TPSA148.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The IUPAC name of 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid (CID 87781518) is 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid.
What is the SMILES notation for 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The canonical SMILES for 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid is CNc1nccc(Oc2cccc3c(-c4c(C(C)(C)C)cc(C(N)=O)c(OC)c4CN4CCN(C)CC4)c(C(=O)O)n(C)c23)n1.
What is the InChIKey of 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
The InChIKey is DKLCSIKBZXTUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-33(2,3)22-17-20(30(34)41)29(44-7)21(18-40-15-13-38(5)14-16-40)25(22)26-19-9-8-10-23(27(19)39(6)28(26)31(42)43)45-24-11-12-36-32(35-4)37-24/h8-12,17H,13-16,18H2,1-7H3,(H2,34,41)(H,42,43)(H,35,36,37).
What are the key properties of 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid?
3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid has a molecular weight of 615.74 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-tert-butyl-4-carbamoyl-3-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-methyl-7-[2-(methylamino)pyrimidin-4-yl]oxyindole-2-carboxylic acid is sourced from PubChem (CID 87781518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).