4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine

C29H43N7 — CID 21084435

IUPAC4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCc1cc2cc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)ccc2n1C
InChIInChI=1S/C29H43N7/c1-5-16-35(17-6-2)18-8-7-9-26-20-25-19-24(10-11-27(25)34(26)4)21-36(22-28-30-12-13-31-28)23(3)29-32-14-15-33-29/h10-15,19-20,23H,5-9,16-18,21-22H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyAGPHJDMYVMJELU-UHFFFAOYSA-N
MW489.71 g/mol
LogP5.83
Rot. Bonds15

About 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine

4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine (PubChem CID 21084435) has the molecular formula C29H43N7 and a molecular weight of 489.71 g/mol. Its IUPAC name is 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine.

Molecular Properties

Compound Name4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine
PubChem CID21084435
Molecular FormulaC29H43N7
Molecular Weight489.71 g/mol
Exact Mass489.36
IUPAC Name4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCc1cc2cc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)ccc2n1C
InChIInChI=1S/C29H43N7/c1-5-16-35(17-6-2)18-8-7-9-26-20-25-19-24(10-11-27(25)34(26)4)21-36(22-28-30-12-13-31-28)23(3)29-32-14-15-33-29/h10-15,19-20,23H,5-9,16-18,21-22H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyAGPHJDMYVMJELU-UHFFFAOYSA-N
XLogP5.83
TPSA68.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1H-Purin-6-amine, N-(2-(1H-indol-3-yl)ethyl)-
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CID 194468
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2-(1-Imidazol-1-yl-ethyl)-9H-carbazole
CID 18976091

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine?
The IUPAC name of 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine (CID 21084435) is 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine.
What is the SMILES notation for 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine?
The canonical SMILES for 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine is CCCN(CCC)CCCCc1cc2cc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)ccc2n1C.
What is the InChIKey of 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine?
The InChIKey is AGPHJDMYVMJELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7/c1-5-16-35(17-6-2)18-8-7-9-26-20-25-19-24(10-11-27(25)34(26)4)21-36(22-28-30-12-13-31-28)23(3)29-32-14-15-33-29/h10-15,19-20,23H,5-9,16-18,21-22H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine?
4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine has a molecular weight of 489.71 g/mol, XLogP of 5.83, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine is sourced from PubChem (CID 21084435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).