2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate

C34H26BrNO6 — CID 54694820

IUPAC2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12
InChIInChI=1S/C34H26BrNO6/c1-40-27-15-6-4-13-25(27)33(38)41-18-17-23-22-11-2-5-14-26(22)36-31(23)29(20-9-8-10-21(35)19-20)30-32(37)24-12-3-7-16-28(24)42-34(30)39/h2-16,19,29,36-37H,17-18H2,1H3
InChIKeySDYSSHHNOIVGPM-UHFFFAOYSA-N
MW624.49 g/mol
LogP7.33
Rot. Bonds8

About 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate

2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate (PubChem CID 54694820) has the molecular formula C34H26BrNO6 and a molecular weight of 624.49 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate
PubChem CID54694820
Molecular FormulaC34H26BrNO6
Molecular Weight624.49 g/mol
Exact Mass623.09
IUPAC Name2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12
InChIInChI=1S/C34H26BrNO6/c1-40-27-15-6-4-13-25(27)33(38)41-18-17-23-22-11-2-5-14-26(22)36-31(23)29(20-9-8-10-21(35)19-20)30-32(37)24-12-3-7-16-28(24)42-34(30)39/h2-16,19,29,36-37H,17-18H2,1H3
InChIKeySDYSSHHNOIVGPM-UHFFFAOYSA-N
XLogP7.33
TPSA101.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.49
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate?
The IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate (CID 54694820) is 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate.
What is the SMILES notation for 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate?
The canonical SMILES for 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate is COc1ccccc1C(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate?
The InChIKey is SDYSSHHNOIVGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrNO6/c1-40-27-15-6-4-13-25(27)33(38)41-18-17-23-22-11-2-5-14-26(22)36-31(23)29(20-9-8-10-21(35)19-20)30-32(37)24-12-3-7-16-28(24)42-34(30)39/h2-16,19,29,36-37H,17-18H2,1H3.
What are the key properties of 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate?
2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate has a molecular weight of 624.49 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl 2-methoxybenzoate is sourced from PubChem (CID 54694820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).