1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C22H27N3O3 — CID 69177613

IUPAC1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCN1CCCC(C(=O)N2C=C(C(=O)O)c3[nH]c4ccccc4c3C(C)(C)C2)C1
InChIInChI=1S/C22H27N3O3/c1-22(2)13-25(20(26)14-7-6-10-24(3)11-14)12-16(21(27)28)19-18(22)15-8-4-5-9-17(15)23-19/h4-5,8-9,12,14,23H,6-7,10-11,13H2,1-3H3,(H,27,28)
InChIKeyNPGVESIRSUKSAF-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.06
Rot. Bonds2

About 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 69177613) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID69177613
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCN1CCCC(C(=O)N2C=C(C(=O)O)c3[nH]c4ccccc4c3C(C)(C)C2)C1
InChIInChI=1S/C22H27N3O3/c1-22(2)13-25(20(26)14-7-6-10-24(3)11-14)12-16(21(27)28)19-18(22)15-8-4-5-9-17(15)23-19/h4-5,8-9,12,14,23H,6-7,10-11,13H2,1-3H3,(H,27,28)
InChIKeyNPGVESIRSUKSAF-UHFFFAOYSA-N
XLogP3.06
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 69177613) is 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CN1CCCC(C(=O)N2C=C(C(=O)O)c3[nH]c4ccccc4c3C(C)(C)C2)C1.
What is the InChIKey of 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is NPGVESIRSUKSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2)13-25(20(26)14-7-6-10-24(3)11-14)12-16(21(27)28)19-18(22)15-8-4-5-9-17(15)23-19/h4-5,8-9,12,14,23H,6-7,10-11,13H2,1-3H3,(H,27,28).
What are the key properties of 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(1-methylpiperidine-3-carbonyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 69177613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).