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

C28H29BrN4O4 — CID 146630500

IUPAC2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(N(C)C(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C28H29BrN4O4/c1-4-26(34)33-14-20(15-33)30(2)27(35)17-32-16-23(22-12-19(29)8-9-24(22)32)28(36)31-11-10-21-18(13-31)6-5-7-25(21)37-3/h4-9,12,16,20H,1,10-11,13-15,17H2,2-3H3
InChIKeyFPMVUALUYYUGSA-UHFFFAOYSA-N
MW565.47 g/mol
LogP3.47
Rot. Bonds6

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

2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630500) has the molecular formula C28H29BrN4O4 and a molecular weight of 565.47 g/mol. Its IUPAC name is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630500
Molecular FormulaC28H29BrN4O4
Molecular Weight565.47 g/mol
Exact Mass564.14
IUPAC Name2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(N(C)C(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C28H29BrN4O4/c1-4-26(34)33-14-20(15-33)30(2)27(35)17-32-16-23(22-12-19(29)8-9-24(22)32)28(36)31-11-10-21-18(13-31)6-5-7-25(21)37-3/h4-9,12,16,20H,1,10-11,13-15,17H2,2-3H3
InChIKeyFPMVUALUYYUGSA-UHFFFAOYSA-N
XLogP3.47
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630500) is 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(N(C)C(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is FPMVUALUYYUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O4/c1-4-26(34)33-14-20(15-33)30(2)27(35)17-32-16-23(22-12-19(29)8-9-24(22)32)28(36)31-11-10-21-18(13-31)6-5-7-25(21)37-3/h4-9,12,16,20H,1,10-11,13-15,17H2,2-3H3.
What are the key properties of 2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 565.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).