(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C24H25N3O4 — CID 42323138

IUPAC(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)c2cccc3c(C)c(C)[nH]c23)c1
InChIInChI=1S/C24H25N3O4/c1-13-14(2)25-22-17(13)6-5-7-18(22)23(28)26-12-15-10-20(26)24(29)27(15)19-11-16(30-3)8-9-21(19)31-4/h5-9,11,15,20,25H,10,12H2,1-4H3/t15-,20-/m0/s1
InChIKeyKVLNYBQVUHXPHU-YWZLYKJASA-N
MW419.48 g/mol
LogP3.43
Rot. Bonds4

About (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 42323138) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID42323138
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)c2cccc3c(C)c(C)[nH]c23)c1
InChIInChI=1S/C24H25N3O4/c1-13-14(2)25-22-17(13)6-5-7-18(22)23(28)26-12-15-10-20(26)24(29)27(15)19-11-16(30-3)8-9-21(19)31-4/h5-9,11,15,20,25H,10,12H2,1-4H3/t15-,20-/m0/s1
InChIKeyKVLNYBQVUHXPHU-YWZLYKJASA-N
XLogP3.43
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 42323138) is (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is COc1ccc(OC)c(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)c2cccc3c(C)c(C)[nH]c23)c1.
What is the InChIKey of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is KVLNYBQVUHXPHU-YWZLYKJASA-N. The full InChI is InChI=1S/C24H25N3O4/c1-13-14(2)25-22-17(13)6-5-7-18(22)23(28)26-12-15-10-20(26)24(29)27(15)19-11-16(30-3)8-9-21(19)31-4/h5-9,11,15,20,25H,10,12H2,1-4H3/t15-,20-/m0/s1.
What are the key properties of (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 419.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(2,3-dimethyl-1H-indole-7-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 42323138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).