N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine

C20H21Cl2N5 — CID 44534159

IUPACN'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine
SMILESCc1c(CNCCCNc2nc3ccccc3[nH]2)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C20H21Cl2N5/c1-12-18(25-17-10-13(21)9-14(22)19(12)17)11-23-7-4-8-24-20-26-15-5-2-3-6-16(15)27-20/h2-3,5-6,9-10,23,25H,4,7-8,11H2,1H3,(H2,24,26,27)
InChIKeyMTLXVFPJFDKVOT-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.25
Rot. Bonds7

About N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine

N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine (PubChem CID 44534159) has the molecular formula C20H21Cl2N5 and a molecular weight of 402.33 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine
PubChem CID44534159
Molecular FormulaC20H21Cl2N5
Molecular Weight402.33 g/mol
Exact Mass401.12
IUPAC NameN'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine
SMILESCc1c(CNCCCNc2nc3ccccc3[nH]2)[nH]c2cc(Cl)cc(Cl)c12
InChIInChI=1S/C20H21Cl2N5/c1-12-18(25-17-10-13(21)9-14(22)19(12)17)11-23-7-4-8-24-20-26-15-5-2-3-6-16(15)27-20/h2-3,5-6,9-10,23,25H,4,7-8,11H2,1H3,(H2,24,26,27)
InChIKeyMTLXVFPJFDKVOT-UHFFFAOYSA-N
XLogP5.25
TPSA68.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine?
The IUPAC name of N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine (CID 44534159) is N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine is Cc1c(CNCCCNc2nc3ccccc3[nH]2)[nH]c2cc(Cl)cc(Cl)c12.
What is the InChIKey of N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine?
The InChIKey is MTLXVFPJFDKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5/c1-12-18(25-17-10-13(21)9-14(22)19(12)17)11-23-7-4-8-24-20-26-15-5-2-3-6-16(15)27-20/h2-3,5-6,9-10,23,25H,4,7-8,11H2,1H3,(H2,24,26,27).
What are the key properties of N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine?
N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine has a molecular weight of 402.33 g/mol, XLogP of 5.25, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-yl)-N-[(4,6-dichloro-3-methyl-1H-indol-2-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 44534159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).