methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate

C27H24N4O4 — CID 134012757

IUPACmethyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2c3ccccc3n3c(C)nc4ccccc4c23)[nH]c(C(C)=O)c1C
InChIInChI=1S/C27H24N4O4/c1-14-23(27(34)35-4)20(29-24(14)15(2)32)13-22(33)30-25-18-10-6-8-12-21(18)31-16(3)28-19-11-7-5-9-17(19)26(25)31/h5-12,29H,13H2,1-4H3,(H,30,33)
InChIKeyXGBOLEFQFISIGZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.76
Rot. Bonds5

About methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate

methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate (PubChem CID 134012757) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
PubChem CID134012757
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Namemethyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2c3ccccc3n3c(C)nc4ccccc4c23)[nH]c(C(C)=O)c1C
InChIInChI=1S/C27H24N4O4/c1-14-23(27(34)35-4)20(29-24(14)15(2)32)13-22(33)30-25-18-10-6-8-12-21(18)31-16(3)28-19-11-7-5-9-17(19)26(25)31/h5-12,29H,13H2,1-4H3,(H,30,33)
InChIKeyXGBOLEFQFISIGZ-UHFFFAOYSA-N
XLogP4.76
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate (CID 134012757) is methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2c3ccccc3n3c(C)nc4ccccc4c23)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XGBOLEFQFISIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-14-23(27(34)35-4)20(29-24(14)15(2)32)13-22(33)30-25-18-10-6-8-12-21(18)31-16(3)28-19-11-7-5-9-17(19)26(25)31/h5-12,29H,13H2,1-4H3,(H,30,33).
What are the key properties of methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 134012757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).