4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole

C19H17BrClNO3 — CID 166905837

IUPAC4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole
SMILESCOc1cc(Cn2ccc3c(Br)cccc32)c(Cl)cc1C1OCCO1
InChIInChI=1S/C19H17BrClNO3/c1-23-18-9-12(16(21)10-14(18)19-24-7-8-25-19)11-22-6-5-13-15(20)3-2-4-17(13)22/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyAWZQTFRJPFQIOA-UHFFFAOYSA-N
MW422.71 g/mol
LogP5.16
Rot. Bonds4

About 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole

4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole (PubChem CID 166905837) has the molecular formula C19H17BrClNO3 and a molecular weight of 422.71 g/mol. Its IUPAC name is 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole.

Molecular Properties

Compound Name4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole
PubChem CID166905837
Molecular FormulaC19H17BrClNO3
Molecular Weight422.71 g/mol
Exact Mass421.01
IUPAC Name4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole
SMILESCOc1cc(Cn2ccc3c(Br)cccc32)c(Cl)cc1C1OCCO1
InChIInChI=1S/C19H17BrClNO3/c1-23-18-9-12(16(21)10-14(18)19-24-7-8-25-19)11-22-6-5-13-15(20)3-2-4-17(13)22/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyAWZQTFRJPFQIOA-UHFFFAOYSA-N
XLogP5.16
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.71
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-[(2-methoxyphenyl)methyl]indole
CID 116626014
4-bromo-1-[(3,4-dichlorophenyl)methyl]indole
CID 116626065
4-bromo-1-[(2-bromo-5-methoxyphenyl)methyl]indole
CID 116625976
4-bromo-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]indole
CID 116626107
1-[(5-chloro-2-fluorophenyl)methyl]-4-methoxyindole
CID 103050113
4-bromo-1-[(3-chlorophenyl)methyl]indole
CID 116626137
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]indole
CID 116626089
4-chloro-1-[(2-chloro-5-fluorophenyl)methyl]indole
CID 102620303
1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole
CID 83165932
methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
1-[(2-methoxy-5-methylphenyl)methyl]-4-methylindole
CID 116620241
2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1,3-dioxolane
CID 164893025

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole?
The IUPAC name of 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole (CID 166905837) is 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole.
What is the SMILES notation for 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole?
The canonical SMILES for 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole is COc1cc(Cn2ccc3c(Br)cccc32)c(Cl)cc1C1OCCO1.
What is the InChIKey of 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole?
The InChIKey is AWZQTFRJPFQIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClNO3/c1-23-18-9-12(16(21)10-14(18)19-24-7-8-25-19)11-22-6-5-13-15(20)3-2-4-17(13)22/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole?
4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole has a molecular weight of 422.71 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[2-chloro-4-(1,3-dioxolan-2-yl)-5-methoxyphenyl]methyl]indole is sourced from PubChem (CID 166905837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).