2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

C31H30F2N2O4 — CID 143489488

IUPAC2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OCCOCc2ccccc2)[C@H]2Nc3ccccc3C21
InChIInChI=1S/C31H30F2N2O4/c1-31(2)19-35(29(36)21-12-13-24(32)25(33)16-21)17-23(28-27(31)22-10-6-7-11-26(22)34-28)30(37)39-15-14-38-18-20-8-4-3-5-9-20/h3-13,16-17,27-28,34H,14-15,18-19H2,1-2H3/t27?,28-/m1/s1
InChIKeyLNUPSJXAULLPCR-PLYLYKGUSA-N
MW532.59 g/mol
LogP5.67
Rot. Bonds7

About 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate

2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 143489488) has the molecular formula C31H30F2N2O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Name2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID143489488
Molecular FormulaC31H30F2N2O4
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Name2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OCCOCc2ccccc2)[C@H]2Nc3ccccc3C21
InChIInChI=1S/C31H30F2N2O4/c1-31(2)19-35(29(36)21-12-13-24(32)25(33)16-21)17-23(28-27(31)22-10-6-7-11-26(22)34-28)30(37)39-15-14-38-18-20-8-4-3-5-9-20/h3-13,16-17,27-28,34H,14-15,18-19H2,1-2H3/t27?,28-/m1/s1
InChIKeyLNUPSJXAULLPCR-PLYLYKGUSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 143489488) is 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is CC1(C)CN(C(=O)c2ccc(F)c(F)c2)C=C(C(=O)OCCOCc2ccccc2)[C@H]2Nc3ccccc3C21.
What is the InChIKey of 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is LNUPSJXAULLPCR-PLYLYKGUSA-N. The full InChI is InChI=1S/C31H30F2N2O4/c1-31(2)19-35(29(36)21-12-13-24(32)25(33)16-21)17-23(28-27(31)22-10-6-7-11-26(22)34-28)30(37)39-15-14-38-18-20-8-4-3-5-9-20/h3-13,16-17,27-28,34H,14-15,18-19H2,1-2H3/t27?,28-/m1/s1.
What are the key properties of 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate?
2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 532.59 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl (5aS)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,5a,6,10b-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 143489488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).