4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate

C19H14Br2N2O4 — CID 159958339

IUPAC4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2cc[nH]c12.O=C(O)c1ccc(Br)c2cc[nH]c12
InChIInChI=1S/C10H8BrNO2.C9H6BrNO2/c1-14-10(13)7-2-3-8(11)6-4-5-12-9(6)7;10-7-2-1-6(9(12)13)8-5(7)3-4-11-8/h2-5,12H,1H3;1-4,11H,(H,12,13)
InChIKeyOCZPZZGRZXKALX-UHFFFAOYSA-N
MW494.14 g/mol
LogP5.35
Rot. Bonds2

About 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate

4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate (PubChem CID 159958339) has the molecular formula C19H14Br2N2O4 and a molecular weight of 494.14 g/mol. Its IUPAC name is 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate.

Molecular Properties

Compound Name4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate
PubChem CID159958339
Molecular FormulaC19H14Br2N2O4
Molecular Weight494.14 g/mol
Exact Mass491.93
IUPAC Name4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2cc[nH]c12.O=C(O)c1ccc(Br)c2cc[nH]c12
InChIInChI=1S/C10H8BrNO2.C9H6BrNO2/c1-14-10(13)7-2-3-8(11)6-4-5-12-9(6)7;10-7-2-1-6(9(12)13)8-5(7)3-4-11-8/h2-5,12H,1H3;1-4,11H,(H,12,13)
InChIKeyOCZPZZGRZXKALX-UHFFFAOYSA-N
XLogP5.35
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.14
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 6-Bromo-1H-Indole-3-Carboxylate
CID 11499811
6-Bromo-1H-indole-3-carboxylic acid
CID 15284837
US20240002339, Example 36
CID 171034147
US20240002339, Example 12
CID 170655489
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
7,14-Dibromoreticulatine
CID 11329447
methyl 4-bromo-2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoate chloride
CID 44559554
US20240002339, Example 52
CID 170655467
US20240002339, Example 26
CID 171034136
4-bromo-1H-indole-3-carboxylic acid
CID 13978438
methyl 3-bromo-1H-indole-7-carboxylate
CID 17933213
methyl 5-bromo-1H-indole-7-carboxylate
CID 24728848

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate?
The IUPAC name of 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate (CID 159958339) is 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate.
What is the SMILES notation for 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate?
The canonical SMILES for 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate is COC(=O)c1ccc(Br)c2cc[nH]c12.O=C(O)c1ccc(Br)c2cc[nH]c12.
What is the InChIKey of 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate?
The InChIKey is OCZPZZGRZXKALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2.C9H6BrNO2/c1-14-10(13)7-2-3-8(11)6-4-5-12-9(6)7;10-7-2-1-6(9(12)13)8-5(7)3-4-11-8/h2-5,12H,1H3;1-4,11H,(H,12,13).
What are the key properties of 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate?
4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate has a molecular weight of 494.14 g/mol, XLogP of 5.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate is sourced from PubChem (CID 159958339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).