[3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone

C25H24N4O — CID 59688679

IUPAC[3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(N)c2)c2ccccc2N1
InChIInChI=1S/C25H24N4O/c1-16-11-13-29(24-5-3-2-4-23(24)28-16)25(30)19-6-8-20(21(26)15-19)17-7-9-22-18(14-17)10-12-27-22/h2-10,12,14-16,27-28H,11,13,26H2,1H3/t16-/m0/s1
InChIKeyZLCPYANDFVAWDS-INIZCTEOSA-N
MW396.49 g/mol
LogP5.27
Rot. Bonds2

About [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone

[3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (PubChem CID 59688679) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
PubChem CID59688679
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(N)c2)c2ccccc2N1
InChIInChI=1S/C25H24N4O/c1-16-11-13-29(24-5-3-2-4-23(24)28-16)25(30)19-6-8-20(21(26)15-19)17-7-9-22-18(14-17)10-12-27-22/h2-10,12,14-16,27-28H,11,13,26H2,1H3/t16-/m0/s1
InChIKeyZLCPYANDFVAWDS-INIZCTEOSA-N
XLogP5.27
TPSA74.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 59688697
[2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea
CID 59688627
3-bromopropyl 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate
CID 69237700
(4-propylpiperazin-1-yl) 2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]benzoate
CID 69237590
[3-[3-(dipropylamino)propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
CID 59688722
N-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenyl]morpholine-4-carboxamide
CID 59688784
[3-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
CID 59688597
[4-(1H-indol-5-yl)-3-(4-morpholin-4-ylbutoxy)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
CID 59688733
[4-(1H-indol-5-yl)-3-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 59688645
[3-[(E)-3-(2-hydroxyethylamino)prop-1-enoxy]-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 143227548
[4-(1H-indol-5-yl)-3-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
CID 59688674
4-[2-(1H-indol-5-yl)-5-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl]phenoxy]butyl N-benzylcarbamate
CID 69369514

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?
The IUPAC name of [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone (CID 59688679) is [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone.
What is the SMILES notation for [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?
The canonical SMILES for [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is C[C@H]1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(N)c2)c2ccccc2N1.
What is the InChIKey of [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?
The InChIKey is ZLCPYANDFVAWDS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24N4O/c1-16-11-13-29(24-5-3-2-4-23(24)28-16)25(30)19-6-8-20(21(26)15-19)17-7-9-22-18(14-17)10-12-27-22/h2-10,12,14-16,27-28H,11,13,26H2,1H3/t16-/m0/s1.
What are the key properties of [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone?
[3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone has a molecular weight of 396.49 g/mol, XLogP of 5.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone is sourced from PubChem (CID 59688679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).