2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid

C40H35ClN2O8 — CID 67667536

IUPAC2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H19NO4.C19H16ClNO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15;1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-12H,13H2,1-2H3,(H,24,25);3-9H,10H2,1-2H3,(H,22,23)/b11-8+;
InChIKeyQXOZCBONBMEFPG-YGCVIUNWSA-N
MW707.18 g/mol
LogP7.87
Rot. Bonds10

About 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid

2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid (PubChem CID 67667536) has the molecular formula C40H35ClN2O8 and a molecular weight of 707.18 g/mol. Its IUPAC name is 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
PubChem CID67667536
Molecular FormulaC40H35ClN2O8
Molecular Weight707.18 g/mol
Exact Mass706.21
IUPAC Name2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H19NO4.C19H16ClNO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15;1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-12H,13H2,1-2H3,(H,24,25);3-9H,10H2,1-2H3,(H,22,23)/b11-8+;
InChIKeyQXOZCBONBMEFPG-YGCVIUNWSA-N
XLogP7.87
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid (CID 67667536) is 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid is COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid?
The InChIKey is QXOZCBONBMEFPG-YGCVIUNWSA-N. The full InChI is InChI=1S/C21H19NO4.C19H16ClNO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15;1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-12H,13H2,1-2H3,(H,24,25);3-9H,10H2,1-2H3,(H,22,23)/b11-8+;.
What are the key properties of 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid?
2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid has a molecular weight of 707.18 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 67667536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).