5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine

C27H33N5O2 — CID 70791180

IUPAC5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine
SMILESCCOCCNCCOc1ccc(-c2c(C)ncc(N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIInChI=1S/C27H33N5O2/c1-4-33-15-13-29-14-16-34-21-7-5-20(6-8-21)26-19(3)31-17-23(28)27(26)32-24-9-10-25-22(18(24)2)11-12-30-25/h5-12,17,29-30H,4,13-16,28H2,1-3H3,(H,31,32)
InChIKeyAOSUVPNCJVMNMS-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.18
Rot. Bonds11

About 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine

5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine (PubChem CID 70791180) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Name5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine
PubChem CID70791180
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine
SMILESCCOCCNCCOc1ccc(-c2c(C)ncc(N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIInChI=1S/C27H33N5O2/c1-4-33-15-13-29-14-16-34-21-7-5-20(6-8-21)26-19(3)31-17-23(28)27(26)32-24-9-10-25-22(18(24)2)11-12-30-25/h5-12,17,29-30H,4,13-16,28H2,1-3H3,(H,31,32)
InChIKeyAOSUVPNCJVMNMS-UHFFFAOYSA-N
XLogP5.18
TPSA97.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine?
The IUPAC name of 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine (CID 70791180) is 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine.
What is the SMILES notation for 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine?
The canonical SMILES for 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine is CCOCCNCCOc1ccc(-c2c(C)ncc(N)c2Nc2ccc3[nH]ccc3c2C)cc1.
What is the InChIKey of 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine?
The InChIKey is AOSUVPNCJVMNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-4-33-15-13-29-14-16-34-21-7-5-20(6-8-21)26-19(3)31-17-23(28)27(26)32-24-9-10-25-22(18(24)2)11-12-30-25/h5-12,17,29-30H,4,13-16,28H2,1-3H3,(H,31,32).
What are the key properties of 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine?
5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine has a molecular weight of 459.59 g/mol, XLogP of 5.18, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-ethoxyethylamino)ethoxy]phenyl]-6-methyl-4-N-(4-methyl-1H-indol-5-yl)pyridine-3,4-diamine is sourced from PubChem (CID 70791180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).