methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate

C16H20N2O4 — CID 10733293

IUPACmethyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(CCCNC(C)=O)c(OC)ccc2[nH]1
InChIInChI=1S/C16H20N2O4/c1-10(19)17-8-4-5-11-12-9-14(16(20)22-3)18-13(12)6-7-15(11)21-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyNHFQFVQESSUCCX-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.03
Rot. Bonds6

About methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate

methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate (PubChem CID 10733293) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate
PubChem CID10733293
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(CCCNC(C)=O)c(OC)ccc2[nH]1
InChIInChI=1S/C16H20N2O4/c1-10(19)17-8-4-5-11-12-9-14(16(20)22-3)18-13(12)6-7-15(11)21-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,17,19)
InChIKeyNHFQFVQESSUCCX-UHFFFAOYSA-N
XLogP2.03
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate (CID 10733293) is methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate is COC(=O)c1cc2c(CCCNC(C)=O)c(OC)ccc2[nH]1.
What is the InChIKey of methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is NHFQFVQESSUCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(19)17-8-4-5-11-12-9-14(16(20)22-3)18-13(12)6-7-15(11)21-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,17,19).
What are the key properties of methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate?
methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetamidopropyl)-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 10733293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).