1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine

C25H28N4O — CID 59765097

IUPAC1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine
SMILESNCCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21
InChIInChI=1S/C25H28N4O/c26-13-5-2-6-15-29-17-22(24-23(29)12-14-28-25(24)27)20-10-7-11-21(16-20)30-18-19-8-3-1-4-9-19/h1,3-4,7-12,14,16-17H,2,5-6,13,15,18,26H2,(H2,27,28)
InChIKeyMRCLEOZXTMSNDL-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.99
Rot. Bonds9

About 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine

1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 59765097) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Name1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine
PubChem CID59765097
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine
SMILESNCCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21
InChIInChI=1S/C25H28N4O/c26-13-5-2-6-15-29-17-22(24-23(29)12-14-28-25(24)27)20-10-7-11-21(16-20)30-18-19-8-3-1-4-9-19/h1,3-4,7-12,14,16-17H,2,5-6,13,15,18,26H2,(H2,27,28)
InChIKeyMRCLEOZXTMSNDL-UHFFFAOYSA-N
XLogP4.99
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine?
The IUPAC name of 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine (CID 59765097) is 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine.
What is the SMILES notation for 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine?
The canonical SMILES for 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine is NCCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21.
What is the InChIKey of 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine?
The InChIKey is MRCLEOZXTMSNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c26-13-5-2-6-15-29-17-22(24-23(29)12-14-28-25(24)27)20-10-7-11-21(16-20)30-18-19-8-3-1-4-9-19/h1,3-4,7-12,14,16-17H,2,5-6,13,15,18,26H2,(H2,27,28).
What are the key properties of 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine?
1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 400.53 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminopentyl)-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 59765097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).