1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone

C24H27N5O2 — CID 136675129

IUPAC1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
SMILESCOCC/N=C1\Nc2ccccc2CN[C@@]12CCN(C(=O)c1ccc3cc[nH]c3c1)C2
InChIInChI=1S/C24H27N5O2/c1-31-13-11-26-23-24(27-15-19-4-2-3-5-20(19)28-23)9-12-29(16-24)22(30)18-7-6-17-8-10-25-21(17)14-18/h2-8,10,14,25,27H,9,11-13,15-16H2,1H3,(H,26,28)/t24-/m1/s1
InChIKeyCKMWAMAPPSVIBF-XMMPIXPASA-N
MW417.51 g/mol
LogP3.01
Rot. Bonds4

About 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone

1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone (PubChem CID 136675129) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone.

Molecular Properties

Compound Name1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
PubChem CID136675129
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone
SMILESCOCC/N=C1\Nc2ccccc2CN[C@@]12CCN(C(=O)c1ccc3cc[nH]c3c1)C2
InChIInChI=1S/C24H27N5O2/c1-31-13-11-26-23-24(27-15-19-4-2-3-5-20(19)28-23)9-12-29(16-24)22(30)18-7-6-17-8-10-25-21(17)14-18/h2-8,10,14,25,27H,9,11-13,15-16H2,1H3,(H,26,28)/t24-/m1/s1
InChIKeyCKMWAMAPPSVIBF-XMMPIXPASA-N
XLogP3.01
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The IUPAC name of 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone (CID 136675129) is 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone.
What is the SMILES notation for 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The canonical SMILES for 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone is COCC/N=C1\Nc2ccccc2CN[C@@]12CCN(C(=O)c1ccc3cc[nH]c3c1)C2.
What is the InChIKey of 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
The InChIKey is CKMWAMAPPSVIBF-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N5O2/c1-31-13-11-26-23-24(27-15-19-4-2-3-5-20(19)28-23)9-12-29(16-24)22(30)18-7-6-17-8-10-25-21(17)14-18/h2-8,10,14,25,27H,9,11-13,15-16H2,1H3,(H,26,28)/t24-/m1/s1.
What are the key properties of 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone?
1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-6-yl-[(3R)-2-(2-methoxyethylimino)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-1'-yl]methanone is sourced from PubChem (CID 136675129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).