1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C18H20N2O3 — CID 69178448

IUPAC1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCCC(=O)N1C=C(C(=O)O)c2[nH]c3ccccc3c2C(C)(C)C1
InChIInChI=1S/C18H20N2O3/c1-4-14(21)20-9-12(17(22)23)16-15(18(2,3)10-20)11-7-5-6-8-13(11)19-16/h5-9,19H,4,10H2,1-3H3,(H,22,23)
InChIKeyFMXDNWKBWUTOIG-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.12
Rot. Bonds2

About 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 69178448) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID69178448
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCCC(=O)N1C=C(C(=O)O)c2[nH]c3ccccc3c2C(C)(C)C1
InChIInChI=1S/C18H20N2O3/c1-4-14(21)20-9-12(17(22)23)16-15(18(2,3)10-20)11-7-5-6-8-13(11)19-16/h5-9,19H,4,10H2,1-3H3,(H,22,23)
InChIKeyFMXDNWKBWUTOIG-UHFFFAOYSA-N
XLogP3.12
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 69178448) is 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CCC(=O)N1C=C(C(=O)O)c2[nH]c3ccccc3c2C(C)(C)C1.
What is the InChIKey of 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is FMXDNWKBWUTOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-4-14(21)20-9-12(17(22)23)16-15(18(2,3)10-20)11-7-5-6-8-13(11)19-16/h5-9,19H,4,10H2,1-3H3,(H,22,23).
What are the key properties of 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 69178448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).