6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C24H22BrN3O — CID 10114666

IUPAC6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(Br)ccc1OC)N2
InChIInChI=1S/C24H22BrN3O/c1-29-21-9-7-15(25)12-18(21)23-19-10-13-4-2-3-5-16(13)22(19)17-11-14(24(26)27)6-8-20(17)28-23/h2-9,11-12,19,22-23,28H,10H2,1H3,(H3,26,27)
InChIKeyWPPZLUWSSRPZJK-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.21
Rot. Bonds3

About 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 10114666) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

Compound Name6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
PubChem CID10114666
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(Br)ccc1OC)N2
InChIInChI=1S/C24H22BrN3O/c1-29-21-9-7-15(25)12-18(21)23-19-10-13-4-2-3-5-16(13)22(19)17-11-14(24(26)27)6-8-20(17)28-23/h2-9,11-12,19,22-23,28H,10H2,1H3,(H3,26,27)
InChIKeyWPPZLUWSSRPZJK-UHFFFAOYSA-N
XLogP5.21
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The IUPAC name of 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 10114666) is 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.
What is the SMILES notation for 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The canonical SMILES for 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(Br)ccc1OC)N2.
What is the InChIKey of 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The InChIKey is WPPZLUWSSRPZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O/c1-29-21-9-7-15(25)12-18(21)23-19-10-13-4-2-3-5-16(13)22(19)17-11-14(24(26)27)6-8-20(17)28-23/h2-9,11-12,19,22-23,28H,10H2,1H3,(H3,26,27).
What are the key properties of 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 448.36 g/mol, XLogP of 5.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-methoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 10114666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).