1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine

C43H39Cl2N5 — CID 175011896

IUPAC1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine
SMILESCCCCC(N)(Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12)Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C43H39Cl2N5/c1-2-3-20-43(46,25-37-41-35(18-21-47-37)33-14-4-6-16-39(33)49(41)27-29-10-8-12-31(44)23-29)26-38-42-36(19-22-48-38)34-15-5-7-17-40(34)50(42)28-30-11-9-13-32(45)24-30/h4-19,21-24H,2-3,20,25-28,46H2,1H3
InChIKeyZAIHQNFOVXDSKE-UHFFFAOYSA-N
MW696.73 g/mol
LogP10.77
Rot. Bonds11

About 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine

1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine (PubChem CID 175011896) has the molecular formula C43H39Cl2N5 and a molecular weight of 696.73 g/mol. Its IUPAC name is 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine.

Molecular Properties

Compound Name1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine
PubChem CID175011896
Molecular FormulaC43H39Cl2N5
Molecular Weight696.73 g/mol
Exact Mass695.26
IUPAC Name1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine
SMILESCCCCC(N)(Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12)Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C43H39Cl2N5/c1-2-3-20-43(46,25-37-41-35(18-21-47-37)33-14-4-6-16-39(33)49(41)27-29-10-8-12-31(44)23-29)26-38-42-36(19-22-48-38)34-15-5-7-17-40(34)50(42)28-30-11-9-13-32(45)24-30/h4-19,21-24H,2-3,20,25-28,46H2,1H3
InChIKeyZAIHQNFOVXDSKE-UHFFFAOYSA-N
XLogP10.77
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine 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 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine?
The IUPAC name of 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine (CID 175011896) is 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine.
What is the SMILES notation for 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine?
The canonical SMILES for 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine is CCCCC(N)(Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12)Cc1nccc2c3ccccc3n(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine?
The InChIKey is ZAIHQNFOVXDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39Cl2N5/c1-2-3-20-43(46,25-37-41-35(18-21-47-37)33-14-4-6-16-39(33)49(41)27-29-10-8-12-31(44)23-29)26-38-42-36(19-22-48-38)34-15-5-7-17-40(34)50(42)28-30-11-9-13-32(45)24-30/h4-19,21-24H,2-3,20,25-28,46H2,1H3.
What are the key properties of 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine?
1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine has a molecular weight of 696.73 g/mol, XLogP of 10.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]-2-[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]hexan-2-amine is sourced from PubChem (CID 175011896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).