2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol

C21H25N3O3 — CID 156837404

IUPAC2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol
SMILESCCNc1ccc(-c2cc(C)c3c(c2)c(C(C)=O)cn3CC=O)cn1.CO
InChIInChI=1S/C20H21N3O2.CH4O/c1-4-21-19-6-5-15(11-22-19)16-9-13(2)20-17(10-16)18(14(3)25)12-23(20)7-8-24;1-2/h5-6,8-12H,4,7H2,1-3H3,(H,21,22);2H,1H3
InChIKeyVHJFLEIRWIQBKS-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.45
Rot. Bonds6

About 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol

2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol (PubChem CID 156837404) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol.

Molecular Properties

Compound Name2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol
PubChem CID156837404
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol
SMILESCCNc1ccc(-c2cc(C)c3c(c2)c(C(C)=O)cn3CC=O)cn1.CO
InChIInChI=1S/C20H21N3O2.CH4O/c1-4-21-19-6-5-15(11-22-19)16-9-13(2)20-17(10-16)18(14(3)25)12-23(20)7-8-24;1-2/h5-6,8-12H,4,7H2,1-3H3,(H,21,22);2H,1H3
InChIKeyVHJFLEIRWIQBKS-UHFFFAOYSA-N
XLogP3.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol?
The IUPAC name of 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol (CID 156837404) is 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol.
What is the SMILES notation for 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol?
The canonical SMILES for 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol is CCNc1ccc(-c2cc(C)c3c(c2)c(C(C)=O)cn3CC=O)cn1.CO.
What is the InChIKey of 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol?
The InChIKey is VHJFLEIRWIQBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.CH4O/c1-4-21-19-6-5-15(11-22-19)16-9-13(2)20-17(10-16)18(14(3)25)12-23(20)7-8-24;1-2/h5-6,8-12H,4,7H2,1-3H3,(H,21,22);2H,1H3.
What are the key properties of 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol?
2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol has a molecular weight of 367.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[6-(ethylamino)-3-pyridinyl]-7-methylindol-1-yl]acetaldehyde;methanol is sourced from PubChem (CID 156837404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).