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

C31H37N3O4 — CID 45103623

IUPACpropan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(CCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C31H37N3O4/c1-21(2)38-30(36)25-19-34(20-31(3,4)27-24-7-5-6-8-26(24)32-28(25)27)29(35)23-11-9-22(10-12-23)13-14-33-15-17-37-18-16-33/h5-12,19,21,32H,13-18,20H2,1-4H3
InChIKeyAPKFSUQCCBBTOX-UHFFFAOYSA-N
MW515.65 g/mol
LogP4.77
Rot. Bonds6

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

propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45103623) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45103623
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Namepropan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(CCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C31H37N3O4/c1-21(2)38-30(36)25-19-34(20-31(3,4)27-24-7-5-6-8-26(24)32-28(25)27)29(35)23-11-9-22(10-12-23)13-14-33-15-17-37-18-16-33/h5-12,19,21,32H,13-18,20H2,1-4H3
InChIKeyAPKFSUQCCBBTOX-UHFFFAOYSA-N
XLogP4.77
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45103623) is propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(CCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is APKFSUQCCBBTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-21(2)38-30(36)25-19-34(20-31(3,4)27-24-7-5-6-8-26(24)32-28(25)27)29(35)23-11-9-22(10-12-23)13-14-33-15-17-37-18-16-33/h5-12,19,21,32H,13-18,20H2,1-4H3.
What are the key properties of propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45103623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).