propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C24H24N2O4 — CID 90853971

IUPACpropan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCOc1ccccc1C(=O)C1CN=CC(C(=O)OC(C)C)c2[nH]c3ccccc3c21
InChIInChI=1S/C24H24N2O4/c1-14(2)30-24(28)18-13-25-12-17(23(27)16-9-5-7-11-20(16)29-3)21-15-8-4-6-10-19(15)26-22(18)21/h4-11,13-14,17-18,26H,12H2,1-3H3
InChIKeyTVXALXKGIRTTAR-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.26
Rot. Bonds5

About propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 90853971) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID90853971
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namepropan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCOc1ccccc1C(=O)C1CN=CC(C(=O)OC(C)C)c2[nH]c3ccccc3c21
InChIInChI=1S/C24H24N2O4/c1-14(2)30-24(28)18-13-25-12-17(23(27)16-9-5-7-11-20(16)29-3)21-15-8-4-6-10-19(15)26-22(18)21/h4-11,13-14,17-18,26H,12H2,1-3H3
InChIKeyTVXALXKGIRTTAR-UHFFFAOYSA-N
XLogP4.26
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640617
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90748864
9H-carbazol-3-yl-(2-methoxyphenyl)methanone
CID 175474273
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 51483799
methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate
CID 137176430
1-[1-(4-ethylanilino)-1-oxopropan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
CID 123256703
2,3-dihydro-1-benzothiophen-3-yl-(2-methoxyphenyl)methanone
CID 105079897
6-bicyclo[3.1.0]hexanyl-(2-methoxyphenyl)methanone
CID 114962813
1-[4-amino-1-(4-fluorophenyl)-1,4-dioxobutan-2-yl]-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid
CID 123811346
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
methyl 4-(2-methoxybenzoyl)cyclohexane-1-carboxylate
CID 67302137
ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 90896810

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 90853971) is propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is COc1ccccc1C(=O)C1CN=CC(C(=O)OC(C)C)c2[nH]c3ccccc3c21.
What is the InChIKey of propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is TVXALXKGIRTTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-14(2)30-24(28)18-13-25-12-17(23(27)16-9-5-7-11-20(16)29-3)21-15-8-4-6-10-19(15)26-22(18)21/h4-11,13-14,17-18,26H,12H2,1-3H3.
What are the key properties of propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 90853971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).