5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine

C28H31N7O — CID 70791203

IUPAC5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine
SMILESCc1c(Nc2c(N)cncc2-c2ccc(OCCNCCCn3ccnc3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C28H31N7O/c1-20-23-9-11-33-27(23)8-7-26(20)34-28-24(17-32-18-25(28)29)21-3-5-22(6-4-21)36-16-13-30-10-2-14-35-15-12-31-19-35/h3-9,11-12,15,17-19,30,33H,2,10,13-14,16,29H2,1H3,(H,32,34)
InChIKeyBKQMHUYKRIXYBZ-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.12
Rot. Bonds11

About 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine

5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine (PubChem CID 70791203) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Name5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine
PubChem CID70791203
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine
SMILESCc1c(Nc2c(N)cncc2-c2ccc(OCCNCCCn3ccnc3)cc2)ccc2[nH]ccc12
InChIInChI=1S/C28H31N7O/c1-20-23-9-11-33-27(23)8-7-26(20)34-28-24(17-32-18-25(28)29)21-3-5-22(6-4-21)36-16-13-30-10-2-14-35-15-12-31-19-35/h3-9,11-12,15,17-19,30,33H,2,10,13-14,16,29H2,1H3,(H,32,34)
InChIKeyBKQMHUYKRIXYBZ-UHFFFAOYSA-N
XLogP5.12
TPSA105.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine
CID 70791180
N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 18349593
bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
CID 173280314
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
8-N-(3-imidazol-1-ylpropyl)quinoline-5,8-diamine
CID 43450147
N'-hydroxy-4-[5-[4-[5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-methyl-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
CID 149151773
5-bromo-4-N-(3-imidazol-1-ylpropyl)pyridine-3,4-diamine
CID 103517575
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
2-N-(4-methyl-1H-indol-5-yl)benzene-1,2-diamine
CID 174568422
5-[5-[(3-hydroxypropylamino)methyl]-1-benzofuran-2-yl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
CID 45485734
7-(2-imidazol-1-ylethoxy)-1H-indol-4-amine
CID 67973721

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine?
The IUPAC name of 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine (CID 70791203) is 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine.
What is the SMILES notation for 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine?
The canonical SMILES for 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine is Cc1c(Nc2c(N)cncc2-c2ccc(OCCNCCCn3ccnc3)cc2)ccc2[nH]ccc12.
What is the InChIKey of 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine?
The InChIKey is BKQMHUYKRIXYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-20-23-9-11-33-27(23)8-7-26(20)34-28-24(17-32-18-25(28)29)21-3-5-22(6-4-21)36-16-13-30-10-2-14-35-15-12-31-19-35/h3-9,11-12,15,17-19,30,33H,2,10,13-14,16,29H2,1H3,(H,32,34).
What are the key properties of 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine?
5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine has a molecular weight of 481.60 g/mol, XLogP of 5.12, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-imidazol-1-ylpropylamino)ethoxy]phenyl]-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine is sourced from PubChem (CID 70791203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).