N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine

C35H42N6 — CID 141373757

IUPACN',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine
SMILESCCCCn1c2ccccc2c2cc(CN(CCCN)Cc3cc4c5ccccc5n(CCCC)c4cn3)ncc21
InChIInChI=1S/C35H42N6/c1-3-5-18-40-32-14-9-7-12-28(32)30-20-26(37-22-34(30)40)24-39(17-11-16-36)25-27-21-31-29-13-8-10-15-33(29)41(19-6-4-2)35(31)23-38-27/h7-10,12-15,20-23H,3-6,11,16-19,24-25,36H2,1-2H3
InChIKeyYNPLMAPBNSPTKM-UHFFFAOYSA-N
MW546.76 g/mol
LogP7.64
Rot. Bonds13

About N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine

N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine (PubChem CID 141373757) has the molecular formula C35H42N6 and a molecular weight of 546.76 g/mol. Its IUPAC name is N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine
PubChem CID141373757
Molecular FormulaC35H42N6
Molecular Weight546.76 g/mol
Exact Mass546.35
IUPAC NameN',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine
SMILESCCCCn1c2ccccc2c2cc(CN(CCCN)Cc3cc4c5ccccc5n(CCCC)c4cn3)ncc21
InChIInChI=1S/C35H42N6/c1-3-5-18-40-32-14-9-7-12-28(32)30-20-26(37-22-34(30)40)24-39(17-11-16-36)25-27-21-31-29-13-8-10-15-33(29)41(19-6-4-2)35(31)23-38-27/h7-10,12-15,20-23H,3-6,11,16-19,24-25,36H2,1-2H3
InChIKeyYNPLMAPBNSPTKM-UHFFFAOYSA-N
XLogP7.64
TPSA64.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine
CID 141373714
N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 56640129
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
N',N'-diethyl-N-methyl-N-[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]ethane-1,2-diamine
CID 174683904
benzene;9-octylcarbazole
CID 175067369
9-butylcarbazol-3-ol
CID 140908966
N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 46848429
N',N'-dimethyl-N-[[9-(2-phenylethyl)pyrido[3,4-b]indol-3-yl]methyl]propane-1,3-diamine
CID 56640269
9-butyl-3-methoxycarbazole
CID 132503458
(1R)-N-[(9-ethylpyrido[3,4-b]indol-3-yl)methyl]-1-phenylethanamine
CID 45378001
(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone
CID 56651698

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine (CID 141373757) is N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine is CCCCn1c2ccccc2c2cc(CN(CCCN)Cc3cc4c5ccccc5n(CCCC)c4cn3)ncc21.
What is the InChIKey of N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine?
The InChIKey is YNPLMAPBNSPTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6/c1-3-5-18-40-32-14-9-7-12-28(32)30-20-26(37-22-34(30)40)24-39(17-11-16-36)25-27-21-31-29-13-8-10-15-33(29)41(19-6-4-2)35(31)23-38-27/h7-10,12-15,20-23H,3-6,11,16-19,24-25,36H2,1-2H3.
What are the key properties of N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine?
N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine has a molecular weight of 546.76 g/mol, XLogP of 7.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[(9-butylpyrido[3,4-b]indol-3-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 141373757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).