1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C25H25ClN2O2 — CID 158673373

IUPAC1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C)c3cc(Cl)ccc32)C1
InChIInChI=1S/C25H25ClN2O2/c1-4-24(30)27-13-18(14-27)11-20(29)15-28-17(3)25(21-8-6-5-7-16(21)2)22-12-19(26)9-10-23(22)28/h4-10,12,18H,1,11,13-15H2,2-3H3
InChIKeyRUZWLOZKGVPEFP-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.18
Rot. Bonds6

About 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 158673373) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
PubChem CID158673373
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C)c3cc(Cl)ccc32)C1
InChIInChI=1S/C25H25ClN2O2/c1-4-24(30)27-13-18(14-27)11-20(29)15-28-17(3)25(21-8-6-5-7-16(21)2)22-12-19(26)9-10-23(22)28/h4-10,12,18H,1,11,13-15H2,2-3H3
InChIKeyRUZWLOZKGVPEFP-UHFFFAOYSA-N
XLogP5.18
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The IUPAC name of 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 158673373) is 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.
What is the SMILES notation for 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The canonical SMILES for 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2c(C)c(-c3ccccc3C)c3cc(Cl)ccc32)C1.
What is the InChIKey of 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The InChIKey is RUZWLOZKGVPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-4-24(30)27-13-18(14-27)11-20(29)15-28-17(3)25(21-8-6-5-7-16(21)2)22-12-19(26)9-10-23(22)28/h4-10,12,18H,1,11,13-15H2,2-3H3.
What are the key properties of 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 420.94 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-methyl-3-(2-methylphenyl)indol-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 158673373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).