propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C31H36FN3O4 — CID 45103625

IUPACpropan-2-yl 8-fluoro-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]c1cc(F)ccc21
InChIInChI=1S/C31H36FN3O4/c1-20(2)39-30(37)25-18-35(19-31(3,4)27-24-10-9-23(32)17-26(24)33-28(25)27)29(36)22-7-5-21(6-8-22)11-12-34-13-15-38-16-14-34/h5-10,17-18,20,33H,11-16,19H2,1-4H3
InChIKeyYJWHMYDMXXRPCY-UHFFFAOYSA-N
MW533.64 g/mol
LogP4.91
Rot. Bonds6

About propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45103625) has the molecular formula C31H36FN3O4 and a molecular weight of 533.64 g/mol. Its IUPAC name is propan-2-yl 8-fluoro-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 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45103625
Molecular FormulaC31H36FN3O4
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Namepropan-2-yl 8-fluoro-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]c1cc(F)ccc21
InChIInChI=1S/C31H36FN3O4/c1-20(2)39-30(37)25-18-35(19-31(3,4)27-24-10-9-23(32)17-26(24)33-28(25)27)29(36)22-7-5-21(6-8-22)11-12-34-13-15-38-16-14-34/h5-10,17-18,20,33H,11-16,19H2,1-4H3
InChIKeyYJWHMYDMXXRPCY-UHFFFAOYSA-N
XLogP4.91
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Turofexorate Isopropyl
CID 10026128
Ethyl 3-(4-fluorobenzoyl)-1-methyl-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylate
CID 10000577
Ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 10025364
ethyl 3-[(3,4-difluorophenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10070121
ethyl 3-[(4-chlorophenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10386768
ethyl 3-[(4-chlorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10477364
Ethyl 1,1-dimethyl-3-(4-fluorobenzoyl)-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylate
CID 11750111
Ethyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25121533
Isopropyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223264
propyl 3-[(4-fluorophenyl)carbonyl]-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223265
Isopropyl 8-fluoro-1,1-dimethyl-3-(4-(3-morpholin-4-ylpropoxy)benzoyl)-1,2,3,6-tetrahydroazepino(4,5-b)indole-5-carboxylate
CID 44631854
propan-2-yl 3-[(4-fluorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223267

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-fluoro-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 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45103625) is propan-2-yl 8-fluoro-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 8-fluoro-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 8-fluoro-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]c1cc(F)ccc21.
What is the InChIKey of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is YJWHMYDMXXRPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O4/c1-20(2)39-30(37)25-18-35(19-31(3,4)27-24-10-9-23(32)17-26(24)33-28(25)27)29(36)22-7-5-21(6-8-22)11-12-34-13-15-38-16-14-34/h5-10,17-18,20,33H,11-16,19H2,1-4H3.
What are the key properties of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 533.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethyl)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45103625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).