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

C27H26N2O5 — CID 66640283

IUPACpropan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)C2=COC(Cc3ccccc3)O2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C27H26N2O5/c1-17(2)33-27(31)21-15-29(13-12-20-19-10-6-7-11-22(19)28-25(20)21)26(30)23-16-32-24(34-23)14-18-8-4-3-5-9-18/h3-11,15-17,24,28H,12-14H2,1-2H3
InChIKeyQJNDCISUVXPVNC-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.30
Rot. Bonds5

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

propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640283) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640283
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Namepropan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)C2=COC(Cc3ccccc3)O2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C27H26N2O5/c1-17(2)33-27(31)21-15-29(13-12-20-19-10-6-7-11-22(19)28-25(20)21)26(30)23-16-32-24(34-23)14-18-8-4-3-5-9-18/h3-11,15-17,24,28H,12-14H2,1-2H3
InChIKeyQJNDCISUVXPVNC-UHFFFAOYSA-N
XLogP4.30
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640617
3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
CID 90738927
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806
propan-2-yl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640202
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223167
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640283) is propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)C2=COC(Cc3ccccc3)O2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is QJNDCISUVXPVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17(2)33-27(31)21-15-29(13-12-20-19-10-6-7-11-22(19)28-25(20)21)26(30)23-16-32-24(34-23)14-18-8-4-3-5-9-18/h3-11,15-17,24,28H,12-14H2,1-2H3.
What are the key properties of propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).