N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride

C42H39Cl3N6 — CID 134138895

IUPACN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCl.Clc1cccc(Cn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1
InChIInChI=1S/C42H38Cl2N6.ClH/c43-31-11-7-9-29(19-31)27-49-39-15-3-1-13-35(39)37-21-33(47-25-41(37)49)23-45-17-5-6-18-46-24-34-22-38-36-14-2-4-16-40(36)50(42(38)26-48-34)28-30-10-8-12-32(44)20-30;/h1-4,7-16,19-22,25-26,45-46H,5-6,17-18,23-24,27-28H2;1H
InChIKeyKYLFCNINXMFZLX-UHFFFAOYSA-N
MW734.18 g/mol
LogP10.18
Rot. Bonds13

About N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride

N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride (PubChem CID 134138895) has the molecular formula C42H39Cl3N6 and a molecular weight of 734.18 g/mol. Its IUPAC name is N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
PubChem CID134138895
Molecular FormulaC42H39Cl3N6
Molecular Weight734.18 g/mol
Exact Mass732.23
IUPAC NameN,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCl.Clc1cccc(Cn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1
InChIInChI=1S/C42H38Cl2N6.ClH/c43-31-11-7-9-29(19-31)27-49-39-15-3-1-13-35(39)37-21-33(47-25-41(37)49)23-45-17-5-6-18-46-24-34-22-38-36-14-2-4-16-40(36)50(42(38)26-48-34)28-30-10-8-12-32(44)20-30;/h1-4,7-16,19-22,25-26,45-46H,5-6,17-18,23-24,27-28H2;1H
InChIKeyKYLFCNINXMFZLX-UHFFFAOYSA-N
XLogP10.18
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.18
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride 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 N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride (CID 134138895) is N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride is Cl.Clc1cccc(Cn2c3ccccc3c3cc(CNCCCCNCc4cc5c6ccccc6n(Cc6cccc(Cl)c6)c5cn4)ncc32)c1.
What is the InChIKey of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is KYLFCNINXMFZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Cl2N6.ClH/c43-31-11-7-9-29(19-31)27-49-39-15-3-1-13-35(39)37-21-33(47-25-41(37)49)23-45-17-5-6-18-46-24-34-22-38-36-14-2-4-16-40(36)50(42(38)26-48-34)28-30-10-8-12-32(44)20-30;/h1-4,7-16,19-22,25-26,45-46H,5-6,17-18,23-24,27-28H2;1H.
What are the key properties of N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride?
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride has a molecular weight of 734.18 g/mol, XLogP of 10.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 134138895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).