(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate

C17H12BrNO4 — CID 7533522

IUPAC(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H12BrNO4/c18-12-7-16-15(22-9-23-16)6-11(12)8-21-17(20)14-5-10-3-1-2-4-13(10)19-14/h1-7,19H,8-9H2
InChIKeyUZZZUMSLQIKVOF-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.02
Rot. Bonds3

About (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate

(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate (PubChem CID 7533522) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate
PubChem CID7533522
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate
SMILESO=C(OCc1cc2c(cc1Br)OCO2)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H12BrNO4/c18-12-7-16-15(22-9-23-16)6-11(12)8-21-17(20)14-5-10-3-1-2-4-13(10)19-14/h1-7,19H,8-9H2
InChIKeyUZZZUMSLQIKVOF-UHFFFAOYSA-N
XLogP4.02
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6-bromo-1,3-benzodioxol-5-yl)methyl 4-hydroxybenzoate
CID 7433927
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl benzoate
CID 7868386
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693
(6-bromo-1,3-benzodioxol-5-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7431990
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
(6-bromo-1,3-benzodioxol-5-yl)methyl 2,3-dichlorobenzoate
CID 7432888
(3-oxobenzo[f]chromen-1-yl)methyl 1H-indole-2-carboxylate
CID 7722908
pyridin-2-ylmethyl 1H-indole-2-carboxylate
CID 46558412
(6-bromo-1,3-benzodioxol-5-yl)methyl 4-chloro-2-hydroxybenzoate
CID 7434512
2-nitroethyl 1H-indole-2-carboxylate
CID 142793675
butyl 1H-indole-2-carboxylate
CID 54052397

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate?
The IUPAC name of (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate (CID 7533522) is (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate.
What is the SMILES notation for (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate?
The canonical SMILES for (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate is O=C(OCc1cc2c(cc1Br)OCO2)c1cc2ccccc2[nH]1.
What is the InChIKey of (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate?
The InChIKey is UZZZUMSLQIKVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c18-12-7-16-15(22-9-23-16)6-11(12)8-21-17(20)14-5-10-3-1-2-4-13(10)19-14/h1-7,19H,8-9H2.
What are the key properties of (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate?
(6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate has a molecular weight of 374.19 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzodioxol-5-yl)methyl 1H-indole-2-carboxylate is sourced from PubChem (CID 7533522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).