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

C31H36FN3O5 — CID 45103619

IUPACpropan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C31H36FN3O5/c1-20(2)40-30(37)25-18-35(19-31(3,4)27-24-10-7-22(32)17-26(24)33-28(25)27)29(36)21-5-8-23(9-6-21)39-16-13-34-11-14-38-15-12-34/h5-10,17-18,20,33H,11-16,19H2,1-4H3
InChIKeyMQJXATYHWGVGKI-UHFFFAOYSA-N
MW549.64 g/mol
LogP4.74
Rot. Bonds7

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

propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45103619) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethoxy)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-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45103619
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Namepropan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C31H36FN3O5/c1-20(2)40-30(37)25-18-35(19-31(3,4)27-24-10-7-22(32)17-26(24)33-28(25)27)29(36)21-5-8-23(9-6-21)39-16-13-34-11-14-38-15-12-34/h5-10,17-18,20,33H,11-16,19H2,1-4H3
InChIKeyMQJXATYHWGVGKI-UHFFFAOYSA-N
XLogP4.74
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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ethyl 3-[(4-methoxyphenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
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ethyl 3-[(4-methoxyphenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethoxy)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-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45103619) is propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethoxy)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-ylethoxy)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-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)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-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is MQJXATYHWGVGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-20(2)40-30(37)25-18-35(19-31(3,4)27-24-10-7-22(32)17-26(24)33-28(25)27)29(36)21-5-8-23(9-6-21)39-16-13-34-11-14-38-15-12-34/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-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 549.64 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45103619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).