2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde

C23H28N4O3 — CID 90748599

IUPAC2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde
SMILESCc1ccc(O)c(Cn2c(N)c(CCCN3CCOCC3)c3ccc(C=O)cc32)n1
InChIInChI=1S/C23H28N4O3/c1-16-4-7-22(29)20(25-16)14-27-21-13-17(15-28)5-6-18(21)19(23(27)24)3-2-8-26-9-11-30-12-10-26/h4-7,13,15,29H,2-3,8-12,14,24H2,1H3
InChIKeyFKQOMYRXKKWOQO-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.76
Rot. Bonds7

About 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde

2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde (PubChem CID 90748599) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde.

Molecular Properties

Compound Name2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde
PubChem CID90748599
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde
SMILESCc1ccc(O)c(Cn2c(N)c(CCCN3CCOCC3)c3ccc(C=O)cc32)n1
InChIInChI=1S/C23H28N4O3/c1-16-4-7-22(29)20(25-16)14-27-21-13-17(15-28)5-6-18(21)19(23(27)24)3-2-8-26-9-11-30-12-10-26/h4-7,13,15,29H,2-3,8-12,14,24H2,1H3
InChIKeyFKQOMYRXKKWOQO-UHFFFAOYSA-N
XLogP2.76
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde?
The IUPAC name of 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde (CID 90748599) is 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde.
What is the SMILES notation for 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde?
The canonical SMILES for 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde is Cc1ccc(O)c(Cn2c(N)c(CCCN3CCOCC3)c3ccc(C=O)cc32)n1.
What is the InChIKey of 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde?
The InChIKey is FKQOMYRXKKWOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16-4-7-22(29)20(25-16)14-27-21-13-17(15-28)5-6-18(21)19(23(27)24)3-2-8-26-9-11-30-12-10-26/h4-7,13,15,29H,2-3,8-12,14,24H2,1H3.
What are the key properties of 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde?
2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde has a molecular weight of 408.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-3-(3-morpholin-4-ylpropyl)indole-6-carbaldehyde is sourced from PubChem (CID 90748599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).