2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole

C33H44N4 — CID 46222450

IUPAC2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1
InChIInChI=1S/C33H44N4/c1-34-22-18-28-26-14-8-10-16-30(26)36(32(28)24-34)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-19-23-35(2)25-33(29)37/h8-11,14-17H,3-7,12-13,18-25H2,1-2H3
InChIKeyJADBPNYNHZGHDV-UHFFFAOYSA-N
MW496.74 g/mol
LogP7.00
Rot. Bonds10

About 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole

2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 46222450) has the molecular formula C33H44N4 and a molecular weight of 496.74 g/mol. Its IUPAC name is 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID46222450
Molecular FormulaC33H44N4
Molecular Weight496.74 g/mol
Exact Mass496.36
IUPAC Name2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1
InChIInChI=1S/C33H44N4/c1-34-22-18-28-26-14-8-10-16-30(26)36(32(28)24-34)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-19-23-35(2)25-33(29)37/h8-11,14-17H,3-7,12-13,18-25H2,1-2H3
InChIKeyJADBPNYNHZGHDV-UHFFFAOYSA-N
XLogP7.00
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 46222450) is 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole is CN1CCc2c(n(CCCCCCCCCn3c4c(c5ccccc53)CCN(C)C4)c3ccccc23)C1.
What is the InChIKey of 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is JADBPNYNHZGHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4/c1-34-22-18-28-26-14-8-10-16-30(26)36(32(28)24-34)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-19-23-35(2)25-33(29)37/h8-11,14-17H,3-7,12-13,18-25H2,1-2H3.
What are the key properties of 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole?
2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 496.74 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[9-(2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)nonyl]-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 46222450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).