4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde

C16H19N3O3 — CID 113205397

IUPAC4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde
SMILESCOc1ccc2c(C)c(C(=O)N3CCN(C=O)CC3)[nH]c2c1
InChIInChI=1S/C16H19N3O3/c1-11-13-4-3-12(22-2)9-14(13)17-15(11)16(21)19-7-5-18(10-20)6-8-19/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyYEKUVJQYJVRQOK-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.40
Rot. Bonds3

About 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde

4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde (PubChem CID 113205397) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde
PubChem CID113205397
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde
SMILESCOc1ccc2c(C)c(C(=O)N3CCN(C=O)CC3)[nH]c2c1
InChIInChI=1S/C16H19N3O3/c1-11-13-4-3-12(22-2)9-14(13)17-15(11)16(21)19-7-5-18(10-20)6-8-19/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyYEKUVJQYJVRQOK-UHFFFAOYSA-N
XLogP1.40
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6-methoxy-3-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 113205390
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 113205451
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3-phenylsulfanyl-1H-indol-2-yl)methanone
CID 22513792
ethyl 2-(6-methoxy-3-methyl-1H-indol-2-yl)-2-oxoacetate
CID 115072762
6-methoxy-3-methyl-1H-indole-2-carbaldehyde
CID 23022136
[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-1H-indol-2-yl)methanone
CID 71725059
(5-methoxy-3-methyl-1H-indol-2-yl)-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 74244391
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 56740155
(3,6-dimethyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204953
5-methoxy-2-(piperidine-1-carbonyl)-1H-indole-3-diazonium
CID 10731761
1'-(5-methoxy-3-methyl-1H-indole-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 68811952
(5-methoxy-3-methyl-1H-indol-2-yl)-(3-phenoxypyrrolidin-1-yl)methanone
CID 119062680

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde (CID 113205397) is 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde is COc1ccc2c(C)c(C(=O)N3CCN(C=O)CC3)[nH]c2c1.
What is the InChIKey of 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde?
The InChIKey is YEKUVJQYJVRQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-13-4-3-12(22-2)9-14(13)17-15(11)16(21)19-7-5-18(10-20)6-8-19/h3-4,9-10,17H,5-8H2,1-2H3.
What are the key properties of 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde?
4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde has a molecular weight of 301.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 113205397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).