4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

C32H29BrN4O6 — CID 11456470

IUPAC4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCCOC(=O)C1CCN(c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)CC1
InChIInChI=1S/C32H29BrN4O6/c1-2-42-31(41)19-11-13-36(14-12-19)30-23-16-20(28-4-3-15-43-28)5-7-25(23)34-32(35-30)37-18-24(27(38)9-10-29(39)40)22-17-21(33)6-8-26(22)37/h3-8,15-19H,2,9-14H2,1H3,(H,39,40)
InChIKeyRPRBZKLFLWBFOM-UHFFFAOYSA-N
MW645.51 g/mol
LogP6.42
Rot. Bonds9

About 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid

4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11456470) has the molecular formula C32H29BrN4O6 and a molecular weight of 645.51 g/mol. Its IUPAC name is 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11456470
Molecular FormulaC32H29BrN4O6
Molecular Weight645.51 g/mol
Exact Mass644.13
IUPAC Name4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCCOC(=O)C1CCN(c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)CC1
InChIInChI=1S/C32H29BrN4O6/c1-2-42-31(41)19-11-13-36(14-12-19)30-23-16-20(28-4-3-15-43-28)5-7-25(23)34-32(35-30)37-18-24(27(38)9-10-29(39)40)22-17-21(33)6-8-26(22)37/h3-8,15-19H,2,9-14H2,1H3,(H,39,40)
InChIKeyRPRBZKLFLWBFOM-UHFFFAOYSA-N
XLogP6.42
TPSA127.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11456470) is 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is CCOC(=O)C1CCN(c2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Br)ccc43)nc3ccc(-c4ccco4)cc23)CC1.
What is the InChIKey of 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is RPRBZKLFLWBFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN4O6/c1-2-42-31(41)19-11-13-36(14-12-19)30-23-16-20(28-4-3-15-43-28)5-7-25(23)34-32(35-30)37-18-24(27(38)9-10-29(39)40)22-17-21(33)6-8-26(22)37/h3-8,15-19H,2,9-14H2,1H3,(H,39,40).
What are the key properties of 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 645.51 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[4-(4-ethoxycarbonylpiperidin-1-yl)-6-(furan-2-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11456470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).