5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C45H40N4O4 — CID 171345226

IUPAC5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCc1ccccc1Cn1c2ccccc2c2cc(C(=O)OCCCCCOC(=O)c3cc4c5ccccc5n(Cc5ccccc5C)c4cn3)ncc21
InChIInChI=1S/C45H40N4O4/c1-30-14-4-6-16-32(30)28-48-40-20-10-8-18-34(40)36-24-38(46-26-42(36)48)44(50)52-22-12-3-13-23-53-45(51)39-25-37-35-19-9-11-21-41(35)49(43(37)27-47-39)29-33-17-7-5-15-31(33)2/h4-11,14-21,24-27H,3,12-13,22-23,28-29H2,1-2H3
InChIKeySPELWNGFENRPDY-UHFFFAOYSA-N
MW700.84 g/mol
LogP9.59
Rot. Bonds12

About 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 171345226) has the molecular formula C45H40N4O4 and a molecular weight of 700.84 g/mol. Its IUPAC name is 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID171345226
Molecular FormulaC45H40N4O4
Molecular Weight700.84 g/mol
Exact Mass700.30
IUPAC Name5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCc1ccccc1Cn1c2ccccc2c2cc(C(=O)OCCCCCOC(=O)c3cc4c5ccccc5n(Cc5ccccc5C)c4cn3)ncc21
InChIInChI=1S/C45H40N4O4/c1-30-14-4-6-16-32(30)28-48-40-20-10-8-18-34(40)36-24-38(46-26-42(36)48)44(50)52-22-12-3-13-23-53-45(51)39-25-37-35-19-9-11-21-41(35)49(43(37)27-47-39)29-33-17-7-5-15-31(33)2/h4-11,14-21,24-27H,3,12-13,22-23,28-29H2,1-2H3
InChIKeySPELWNGFENRPDY-UHFFFAOYSA-N
XLogP9.59
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 171345226) is 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is Cc1ccccc1Cn1c2ccccc2c2cc(C(=O)OCCCCCOC(=O)c3cc4c5ccccc5n(Cc5ccccc5C)c4cn3)ncc21.
What is the InChIKey of 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is SPELWNGFENRPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N4O4/c1-30-14-4-6-16-32(30)28-48-40-20-10-8-18-34(40)36-24-38(46-26-42(36)48)44(50)52-22-12-3-13-23-53-45(51)39-25-37-35-19-9-11-21-41(35)49(43(37)27-47-39)29-33-17-7-5-15-31(33)2/h4-11,14-21,24-27H,3,12-13,22-23,28-29H2,1-2H3.
What are the key properties of 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 700.84 g/mol, XLogP of 9.59, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 171345226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).