3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine

C31H35Cl2N5O2 — CID 157214714

IUPAC3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cc2c(cc1Cl)CC(c1ccc(-c3nc4cc(OCCCN(C)C)c(Cl)cc4[nH]3)cc1)=N2
InChIInChI=1S/C31H35Cl2N5O2/c1-37(2)11-5-13-39-29-18-26-22(15-23(29)32)16-25(34-26)20-7-9-21(10-8-20)31-35-27-17-24(33)30(19-28(27)36-31)40-14-6-12-38(3)4/h7-10,15,17-19H,5-6,11-14,16H2,1-4H3,(H,35,36)
InChIKeyNLLWYBYIPAYHHK-UHFFFAOYSA-N
MW580.56 g/mol
LogP6.87
Rot. Bonds12

About 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 157214714) has the molecular formula C31H35Cl2N5O2 and a molecular weight of 580.56 g/mol. Its IUPAC name is 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID157214714
Molecular FormulaC31H35Cl2N5O2
Molecular Weight580.56 g/mol
Exact Mass579.22
IUPAC Name3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cc2c(cc1Cl)CC(c1ccc(-c3nc4cc(OCCCN(C)C)c(Cl)cc4[nH]3)cc1)=N2
InChIInChI=1S/C31H35Cl2N5O2/c1-37(2)11-5-13-39-29-18-26-22(15-23(29)32)16-25(34-26)20-7-9-21(10-8-20)31-35-27-17-24(33)30(19-28(27)36-31)40-14-6-12-38(3)4/h7-10,15,17-19H,5-6,11-14,16H2,1-4H3,(H,35,36)
InChIKeyNLLWYBYIPAYHHK-UHFFFAOYSA-N
XLogP6.87
TPSA65.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine 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

5-tert-Butyl-2-{3-chloro-4-[3-(4-methyl-[1,4]diazepan-1-yl)-propoxy]-phenyl}-1H-benzoimidazole
CID 11340020
5-tert-butyl-2-{3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-1H-1,3-benzodiazole
CID 11408069
5-chloro-2-{4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-1H-1,3-benzodiazole
CID 11451949
1-{3-[4-(5-tert-butyl-1H-1,3-benzodiazol-2-yl)-2-chlorophenoxy]propyl}-N,N-dimethylpyrrolidin-3-amine
CID 11751419
N-(3-(4-(5-tert-butyl-1H-benzo[d]imidazol-2-yl)-2-chlorophenoxy)propyl)-N,1-dimethylpyrrolidin-3-amine
CID 46890167
N-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 71769495
6-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-benzimidazole
CID 71769497
5-Chloro-2-[p-(2-[diethylamino)ethoxy]phenyl]-1H-benzimidazole
CID 559371
6-chloro-2-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
CID 46502786
2-(4-{3-[4-(4-Chloro-phenyl)-piperazin-1-yl]-propoxy}-phenyl)-1H-benzoimidazole
CID 15817167
2-(4-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propoxy}-phenyl)-1H-benzoimidazole
CID 15817169
N1-(3-(4-(5-tert-butyl-1H-inden-2-yl)-2-chlorophenoxy)propyl)-N1,N2,N2-trimethylethane-1,2-diamine
CID 46890200

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine (CID 157214714) is 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cc2c(cc1Cl)CC(c1ccc(-c3nc4cc(OCCCN(C)C)c(Cl)cc4[nH]3)cc1)=N2.
What is the InChIKey of 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is NLLWYBYIPAYHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O2/c1-37(2)11-5-13-39-29-18-26-22(15-23(29)32)16-25(34-26)20-7-9-21(10-8-20)31-35-27-17-24(33)30(19-28(27)36-31)40-14-6-12-38(3)4/h7-10,15,17-19H,5-6,11-14,16H2,1-4H3,(H,35,36).
What are the key properties of 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 580.56 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 157214714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).