2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide

C27H29BrN4O4S — CID 138857919

IUPAC2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide
SMILESCOc1cccc2c1CCN(C(=O)c1cn(CC(=O)NC3CN(C(=O)CCS)C3)c3ccc(Br)cc13)C2
InChIInChI=1S/C27H29BrN4O4S/c1-36-24-4-2-3-17-12-30(9-7-20(17)24)27(35)22-15-31(23-6-5-18(28)11-21(22)23)16-25(33)29-19-13-32(14-19)26(34)8-10-37/h2-6,11,15,19,37H,7-10,12-14,16H2,1H3,(H,29,33)
InChIKeyDFYOTAYADAUYIE-UHFFFAOYSA-N
MW585.52 g/mol
LogP3.26
Rot. Bonds7

About 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide (PubChem CID 138857919) has the molecular formula C27H29BrN4O4S and a molecular weight of 585.52 g/mol. Its IUPAC name is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide
PubChem CID138857919
Molecular FormulaC27H29BrN4O4S
Molecular Weight585.52 g/mol
Exact Mass584.11
IUPAC Name2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide
SMILESCOc1cccc2c1CCN(C(=O)c1cn(CC(=O)NC3CN(C(=O)CCS)C3)c3ccc(Br)cc13)C2
InChIInChI=1S/C27H29BrN4O4S/c1-36-24-4-2-3-17-12-30(9-7-20(17)24)27(35)22-15-31(23-6-5-18(28)11-21(22)23)16-25(33)29-19-13-32(14-19)26(34)8-10-37/h2-6,11,15,19,37H,7-10,12-14,16H2,1H3,(H,29,33)
InChIKeyDFYOTAYADAUYIE-UHFFFAOYSA-N
XLogP3.26
TPSA83.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide?
The IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide (CID 138857919) is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide?
The canonical SMILES for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide is COc1cccc2c1CCN(C(=O)c1cn(CC(=O)NC3CN(C(=O)CCS)C3)c3ccc(Br)cc13)C2.
What is the InChIKey of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide?
The InChIKey is DFYOTAYADAUYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O4S/c1-36-24-4-2-3-17-12-30(9-7-20(17)24)27(35)22-15-31(23-6-5-18(28)11-21(22)23)16-25(33)29-19-13-32(14-19)26(34)8-10-37/h2-6,11,15,19,37H,7-10,12-14,16H2,1H3,(H,29,33).
What are the key properties of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide?
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide has a molecular weight of 585.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-[1-(3-sulfanylpropanoyl)azetidin-3-yl]acetamide is sourced from PubChem (CID 138857919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).