ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate

C27H31N3O5S — CID 92749012

IUPACethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate
SMILESCCOCCCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C27H31N3O5S/c1-4-34-16-8-15-28-25(32)24-23-20-9-6-7-10-21(20)29(3)26(23)36-17-22(31)30(24)19-13-11-18(12-14-19)27(33)35-5-2/h6-7,9-14,24H,4-5,8,15-17H2,1-3H3,(H,28,32)/t24-/m1/s1
InChIKeyURDLJRBOTZSHBU-XMMPIXPASA-N
MW509.63 g/mol
LogP4.08
Rot. Bonds9

About ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate

ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate (PubChem CID 92749012) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate
PubChem CID92749012
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Nameethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate
SMILESCCOCCCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C27H31N3O5S/c1-4-34-16-8-15-28-25(32)24-23-20-9-6-7-10-21(20)29(3)26(23)36-17-22(31)30(24)19-13-11-18(12-14-19)27(33)35-5-2/h6-7,9-14,24H,4-5,8,15-17H2,1-3H3,(H,28,32)/t24-/m1/s1
InChIKeyURDLJRBOTZSHBU-XMMPIXPASA-N
XLogP4.08
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate?
The IUPAC name of ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate (CID 92749012) is ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate is CCOCCCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate?
The InChIKey is URDLJRBOTZSHBU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-4-34-16-8-15-28-25(32)24-23-20-9-6-7-10-21(20)29(3)26(23)36-17-22(31)30(24)19-13-11-18(12-14-19)27(33)35-5-2/h6-7,9-14,24H,4-5,8,15-17H2,1-3H3,(H,28,32)/t24-/m1/s1.
What are the key properties of ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate?
ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate has a molecular weight of 509.63 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate is sourced from PubChem (CID 92749012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).