propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C32H39N3O5 — CID 45103516

IUPACpropan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C32H39N3O5/c1-22(2)40-31(37)26-20-35(21-32(3,4)28-25-11-5-6-12-27(25)33-29(26)28)30(36)23-9-7-10-24(19-23)39-16-8-13-34-14-17-38-18-15-34/h5-7,9-12,19-20,22,33H,8,13-18,21H2,1-4H3
InChIKeyZTHIQZSSRDLVDZ-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.00
Rot. Bonds8

About propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45103516) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45103516
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Namepropan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C32H39N3O5/c1-22(2)40-31(37)26-20-35(21-32(3,4)28-25-11-5-6-12-27(25)33-29(26)28)30(36)23-9-7-10-24(19-23)39-16-8-13-34-14-17-38-18-15-34/h5-7,9-12,19-20,22,33H,8,13-18,21H2,1-4H3
InChIKeyZTHIQZSSRDLVDZ-UHFFFAOYSA-N
XLogP5.00
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45103516) is propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is ZTHIQZSSRDLVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-22(2)40-31(37)26-20-35(21-32(3,4)28-25-11-5-6-12-27(25)33-29(26)28)30(36)23-9-7-10-24(19-23)39-16-8-13-34-14-17-38-18-15-34/h5-7,9-12,19-20,22,33H,8,13-18,21H2,1-4H3.
What are the key properties of propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,1-dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45103516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).