6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide

C23H21BrN2O4 — CID 1045615

IUPAC6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)NCCc3c(C)[nH]c4ccc(C)cc34)c(=O)oc12
InChIInChI=1S/C23H21BrN2O4/c1-12-4-5-19-17(8-12)16(13(2)26-19)6-7-25-22(27)18-10-14-9-15(24)11-20(29-3)21(14)30-23(18)28/h4-5,8-11,26H,6-7H2,1-3H3,(H,25,27)
InChIKeyVKYVEIQBIMVYAR-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.63
Rot. Bonds5

About 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide

6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 1045615) has the molecular formula C23H21BrN2O4 and a molecular weight of 469.34 g/mol. Its IUPAC name is 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID1045615
Molecular FormulaC23H21BrN2O4
Molecular Weight469.34 g/mol
Exact Mass468.07
IUPAC Name6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)NCCc3c(C)[nH]c4ccc(C)cc34)c(=O)oc12
InChIInChI=1S/C23H21BrN2O4/c1-12-4-5-19-17(8-12)16(13(2)26-19)6-7-25-22(27)18-10-14-9-15(24)11-20(29-3)21(14)30-23(18)28/h4-5,8-11,26H,6-7H2,1-3H3,(H,25,27)
InChIKeyVKYVEIQBIMVYAR-UHFFFAOYSA-N
XLogP4.63
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 113086198
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1288481
N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide
CID 2200526
4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086005
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
2-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086116
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 113086011
2,3,4-trifluoro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086126
ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3952088
N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1262802

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 1045615) is 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cc(Br)cc2cc(C(=O)NCCc3c(C)[nH]c4ccc(C)cc34)c(=O)oc12.
What is the InChIKey of 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is VKYVEIQBIMVYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O4/c1-12-4-5-19-17(8-12)16(13(2)26-19)6-7-25-22(27)18-10-14-9-15(24)11-20(29-3)21(14)30-23(18)28/h4-5,8-11,26H,6-7H2,1-3H3,(H,25,27).
What are the key properties of 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1045615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).