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

C32H40N4O4 — CID 45105052

IUPACpropan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C32H40N4O4/c1-22(2)40-31(38)26-20-36(21-32(3,4)28-25-11-6-7-12-27(25)33-29(26)28)30(37)23-9-8-10-24(19-23)39-18-17-35-15-13-34(5)14-16-35/h6-12,19-20,22,33H,13-18,21H2,1-5H3
InChIKeyNAYHXMGKHBSSPS-UHFFFAOYSA-N
MW544.70 g/mol
LogP4.52
Rot. Bonds7

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

propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45105052) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45105052
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Namepropan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C32H40N4O4/c1-22(2)40-31(38)26-20-36(21-32(3,4)28-25-11-6-7-12-27(25)33-29(26)28)30(37)23-9-8-10-24(19-23)39-18-17-35-15-13-34(5)14-16-35/h6-12,19-20,22,33H,13-18,21H2,1-5H3
InChIKeyNAYHXMGKHBSSPS-UHFFFAOYSA-N
XLogP4.52
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45105052) is propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCN3CCN(C)CC3)c2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is NAYHXMGKHBSSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-22(2)40-31(38)26-20-36(21-32(3,4)28-25-11-6-7-12-27(25)33-29(26)28)30(37)23-9-8-10-24(19-23)39-18-17-35-15-13-34(5)14-16-35/h6-12,19-20,22,33H,13-18,21H2,1-5H3.
What are the key properties of propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 4.52, 7 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-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45105052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).