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

C35H29BrN2O6 — CID 54695125

IUPACN-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2c(C(c3cccc(Br)c3)c3c(O)c4ccccc4oc3=O)[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C35H29BrN2O6/c1-42-22-14-15-26(29(19-22)43-2)34(40)37-17-16-24-23-10-3-5-12-27(23)38-32(24)30(20-8-7-9-21(36)18-20)31-33(39)25-11-4-6-13-28(25)44-35(31)41/h3-15,18-19,30,38-39H,16-17H2,1-2H3,(H,37,40)
InChIKeyFOCLVASHOMMQQH-UHFFFAOYSA-N
MW653.53 g/mol
LogP6.91
Rot. Bonds9

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

N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide (PubChem CID 54695125) has the molecular formula C35H29BrN2O6 and a molecular weight of 653.53 g/mol. Its IUPAC name is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide
PubChem CID54695125
Molecular FormulaC35H29BrN2O6
Molecular Weight653.53 g/mol
Exact Mass652.12
IUPAC NameN-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2c(C(c3cccc(Br)c3)c3c(O)c4ccccc4oc3=O)[nH]c3ccccc23)c(OC)c1
InChIInChI=1S/C35H29BrN2O6/c1-42-22-14-15-26(29(19-22)43-2)34(40)37-17-16-24-23-10-3-5-12-27(23)38-32(24)30(20-8-7-9-21(36)18-20)31-33(39)25-11-4-6-13-28(25)44-35(31)41/h3-15,18-19,30,38-39H,16-17H2,1-2H3,(H,37,40)
InChIKeyFOCLVASHOMMQQH-UHFFFAOYSA-N
XLogP6.91
TPSA113.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.53
LogP ≤ 56.91
H-Bond Donors ≤ 53
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 N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide (CID 54695125) is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2c(C(c3cccc(Br)c3)c3c(O)c4ccccc4oc3=O)[nH]c3ccccc23)c(OC)c1.
What is the InChIKey of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide?
The InChIKey is FOCLVASHOMMQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN2O6/c1-42-22-14-15-26(29(19-22)43-2)34(40)37-17-16-24-23-10-3-5-12-27(23)38-32(24)30(20-8-7-9-21(36)18-20)31-33(39)25-11-4-6-13-28(25)44-35(31)41/h3-15,18-19,30,38-39H,16-17H2,1-2H3,(H,37,40).
What are the key properties of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide?
N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide has a molecular weight of 653.53 g/mol, XLogP of 6.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 54695125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).