1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole

C18H16BrNO2 — CID 172635544

IUPAC1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESCOc1ccc(C2OCCc3c2[nH]c2ccccc32)c(Br)c1
InChIInChI=1S/C18H16BrNO2/c1-21-11-6-7-14(15(19)10-11)18-17-13(8-9-22-18)12-4-2-3-5-16(12)20-17/h2-7,10,18,20H,8-9H2,1H3
InChIKeyIZIDQCRZIXZWSB-UHFFFAOYSA-N
MW358.24 g/mol
LogP4.60
Rot. Bonds2

About 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole

1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole (PubChem CID 172635544) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole.

Molecular Properties

Compound Name1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
PubChem CID172635544
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESCOc1ccc(C2OCCc3c2[nH]c2ccccc32)c(Br)c1
InChIInChI=1S/C18H16BrNO2/c1-21-11-6-7-14(15(19)10-11)18-17-13(8-9-22-18)12-4-2-3-5-16(12)20-17/h2-7,10,18,20H,8-9H2,1H3
InChIKeyIZIDQCRZIXZWSB-UHFFFAOYSA-N
XLogP4.60
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-methoxynaphthalen-2-yl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 171356189
(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
CID 11012165
(2S,3R,9R)-9-(2,4-dimethoxyphenyl)-8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene
CID 92569429
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
(12S)-12-(4-fluorophenyl)-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
CID 141353710
(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1019699
(12S)-12-ethyl-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
CID 141353723
5-methoxy-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1H-indole-2-carboxamide
CID 125432343
1-(2,5-dibromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4260691
(1S,3R)-1-(2,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6962235
(1R)-6-chloro-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole
CID 132967000
furan-3-yl-[(1R)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42094580

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The IUPAC name of 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole (CID 172635544) is 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole.
What is the SMILES notation for 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The canonical SMILES for 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole is COc1ccc(C2OCCc3c2[nH]c2ccccc32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The InChIKey is IZIDQCRZIXZWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-21-11-6-7-14(15(19)10-11)18-17-13(8-9-22-18)12-4-2-3-5-16(12)20-17/h2-7,10,18,20H,8-9H2,1H3.
What are the key properties of 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole has a molecular weight of 358.24 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methoxyphenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole is sourced from PubChem (CID 172635544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).