1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C28H31N3O4 — CID 67230908

IUPAC1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC1(C)CN(C(=O)c2cccc(OCCN3CCCC3)c2)C=C(C(=O)O)c2[nH]c3ccccc3c21
InChIInChI=1S/C28H31N3O4/c1-28(2)18-31(17-22(27(33)34)25-24(28)21-10-3-4-11-23(21)29-25)26(32)19-8-7-9-20(16-19)35-15-14-30-12-5-6-13-30/h3-4,7-11,16-17,29H,5-6,12-15,18H2,1-2H3,(H,33,34)
InChIKeyOXMVLOAXGBHOSK-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.50
Rot. Bonds6

About 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 67230908) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID67230908
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC1(C)CN(C(=O)c2cccc(OCCN3CCCC3)c2)C=C(C(=O)O)c2[nH]c3ccccc3c21
InChIInChI=1S/C28H31N3O4/c1-28(2)18-31(17-22(27(33)34)25-24(28)21-10-3-4-11-23(21)29-25)26(32)19-8-7-9-20(16-19)35-15-14-30-12-5-6-13-30/h3-4,7-11,16-17,29H,5-6,12-15,18H2,1-2H3,(H,33,34)
InChIKeyOXMVLOAXGBHOSK-UHFFFAOYSA-N
XLogP4.50
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 67230908) is 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CC1(C)CN(C(=O)c2cccc(OCCN3CCCC3)c2)C=C(C(=O)O)c2[nH]c3ccccc3c21.
What is the InChIKey of 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is OXMVLOAXGBHOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-28(2)18-31(17-22(27(33)34)25-24(28)21-10-3-4-11-23(21)29-25)26(32)19-8-7-9-20(16-19)35-15-14-30-12-5-6-13-30/h3-4,7-11,16-17,29H,5-6,12-15,18H2,1-2H3,(H,33,34).
What are the key properties of 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 67230908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).