1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid

C24H25N3O3 — CID 123256703

IUPAC1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCCc1ccc(NC(=O)C(C)C2CN=CC(C(=O)O)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C24H25N3O3/c1-3-15-8-10-16(11-9-15)26-23(28)14(2)18-12-25-13-19(24(29)30)22-21(18)17-6-4-5-7-20(17)27-22/h4-11,13-14,18-19,27H,3,12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyBFOMLCGDJOBOAB-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.34
Rot. Bonds5

About 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid

1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 123256703) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID123256703
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCCc1ccc(NC(=O)C(C)C2CN=CC(C(=O)O)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C24H25N3O3/c1-3-15-8-10-16(11-9-15)26-23(28)14(2)18-12-25-13-19(24(29)30)22-21(18)17-6-4-5-7-20(17)27-22/h4-11,13-14,18-19,27H,3,12H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyBFOMLCGDJOBOAB-UHFFFAOYSA-N
XLogP4.34
TPSA94.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid (CID 123256703) is 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid is CCc1ccc(NC(=O)C(C)C2CN=CC(C(=O)O)c3[nH]c4ccccc4c32)cc1.
What is the InChIKey of 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is BFOMLCGDJOBOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-15-8-10-16(11-9-15)26-23(28)14(2)18-12-25-13-19(24(29)30)22-21(18)17-6-4-5-7-20(17)27-22/h4-11,13-14,18-19,27H,3,12H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid?
1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 123256703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).