1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone

C20H18BrNO2 — CID 135053871

IUPAC1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone
SMILESCn1c2c(c3ccccc31)C(CC(=O)c1ccc(Br)cc1)COC2
InChIInChI=1S/C20H18BrNO2/c1-22-17-5-3-2-4-16(17)20-14(11-24-12-18(20)22)10-19(23)13-6-8-15(21)9-7-13/h2-9,14H,10-12H2,1H3
InChIKeyFSKHQXSBYDJFFY-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.83
Rot. Bonds3

About 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone

1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone (PubChem CID 135053871) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone
PubChem CID135053871
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone
SMILESCn1c2c(c3ccccc31)C(CC(=O)c1ccc(Br)cc1)COC2
InChIInChI=1S/C20H18BrNO2/c1-22-17-5-3-2-4-16(17)20-14(11-24-12-18(20)22)10-19(23)13-6-8-15(21)9-7-13/h2-9,14H,10-12H2,1H3
InChIKeyFSKHQXSBYDJFFY-UHFFFAOYSA-N
XLogP4.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone (CID 135053871) is 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone is Cn1c2c(c3ccccc31)C(CC(=O)c1ccc(Br)cc1)COC2.
What is the InChIKey of 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone?
The InChIKey is FSKHQXSBYDJFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-22-17-5-3-2-4-16(17)20-14(11-24-12-18(20)22)10-19(23)13-6-8-15(21)9-7-13/h2-9,14H,10-12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone?
1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone has a molecular weight of 384.27 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(9-methyl-3,4-dihydro-1H-pyrano[3,4-b]indol-4-yl)ethanone is sourced from PubChem (CID 135053871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).