1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C27H25BrClN3O3 — CID 158002231

IUPAC1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4cc(Cl)ccc4C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C27H25BrClN3O3/c1-2-26(34)32-12-17(13-32)9-22(33)15-31-16-24(23-11-20(28)4-6-25(23)31)27(35)30-8-7-18-10-21(29)5-3-19(18)14-30/h2-6,10-11,16-17H,1,7-9,12-15H2
InChIKeyOMXHPQMNPBLKSN-UHFFFAOYSA-N
MW554.87 g/mol
LogP4.86
Rot. Bonds6

About 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 158002231) has the molecular formula C27H25BrClN3O3 and a molecular weight of 554.87 g/mol. Its IUPAC name is 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
PubChem CID158002231
Molecular FormulaC27H25BrClN3O3
Molecular Weight554.87 g/mol
Exact Mass553.08
IUPAC Name1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4cc(Cl)ccc4C3)c3cc(Br)ccc32)C1
InChIInChI=1S/C27H25BrClN3O3/c1-2-26(34)32-12-17(13-32)9-22(33)15-31-16-24(23-11-20(28)4-6-25(23)31)27(35)30-8-7-18-10-21(29)5-3-19(18)14-30/h2-6,10-11,16-17H,1,7-9,12-15H2
InChIKeyOMXHPQMNPBLKSN-UHFFFAOYSA-N
XLogP4.86
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.87
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The IUPAC name of 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 158002231) is 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.
What is the SMILES notation for 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The canonical SMILES for 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2cc(C(=O)N3CCc4cc(Cl)ccc4C3)c3cc(Br)ccc32)C1.
What is the InChIKey of 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The InChIKey is OMXHPQMNPBLKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O3/c1-2-26(34)32-12-17(13-32)9-22(33)15-31-16-24(23-11-20(28)4-6-25(23)31)27(35)30-8-7-18-10-21(29)5-3-19(18)14-30/h2-6,10-11,16-17H,1,7-9,12-15H2.
What are the key properties of 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 554.87 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 158002231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).