propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C24H24N2O4 — CID 66640617

IUPACpropan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCOc1ccccc1C(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C24H24N2O4/c1-15(2)30-24(28)19-14-26(23(27)18-9-5-7-11-21(18)29-3)13-12-17-16-8-4-6-10-20(16)25-22(17)19/h4-11,14-15,25H,12-13H2,1-3H3
InChIKeyBFCMBQUPQFVXCN-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.17
Rot. Bonds4

About propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640617) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640617
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namepropan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCOc1ccccc1C(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C24H24N2O4/c1-15(2)30-24(28)19-14-26(23(27)18-9-5-7-11-21(18)29-3)13-12-17-16-8-4-6-10-20(16)25-22(17)19/h4-11,14-15,25H,12-13H2,1-3H3
InChIKeyBFCMBQUPQFVXCN-UHFFFAOYSA-N
XLogP4.17
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640617) is propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is COc1ccccc1C(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2CC1.
What is the InChIKey of propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is BFCMBQUPQFVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-15(2)30-24(28)19-14-26(23(27)18-9-5-7-11-21(18)29-3)13-12-17-16-8-4-6-10-20(16)25-22(17)19/h4-11,14-15,25H,12-13H2,1-3H3.
What are the key properties of propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).