6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C22H19BrN2 — CID 15341883

IUPAC6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccc2[nH]c3c(c2c1)CCNC3Cc1cccc2ccccc12
InChIInChI=1S/C22H19BrN2/c23-16-8-9-20-19(13-16)18-10-11-24-21(22(18)25-20)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,13,21,24-25H,10-12H2
InChIKeyZWMVGHUMAFQFPE-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.51
Rot. Bonds2

About 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 15341883) has the molecular formula C22H19BrN2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID15341883
Molecular FormulaC22H19BrN2
Molecular Weight391.31 g/mol
Exact Mass390.07
IUPAC Name6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccc2[nH]c3c(c2c1)CCNC3Cc1cccc2ccccc12
InChIInChI=1S/C22H19BrN2/c23-16-8-9-20-19(13-16)18-10-11-24-21(22(18)25-20)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,13,21,24-25H,10-12H2
InChIKeyZWMVGHUMAFQFPE-UHFFFAOYSA-N
XLogP5.51
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 15341883) is 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Brc1ccc2[nH]c3c(c2c1)CCNC3Cc1cccc2ccccc12.
What is the InChIKey of 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is ZWMVGHUMAFQFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2/c23-16-8-9-20-19(13-16)18-10-11-24-21(22(18)25-20)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,13,21,24-25H,10-12H2.
What are the key properties of 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 391.31 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(naphthalen-1-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 15341883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).