[2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea

C26H25N5O2 — CID 59688627

IUPAC[2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea
SMILESCC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(NC(N)=O)c2)c2ccccc2N1
InChIInChI=1S/C26H25N5O2/c1-16-11-13-31(24-5-3-2-4-22(24)29-16)25(32)19-6-8-20(23(15-19)30-26(27)33)17-7-9-21-18(14-17)10-12-28-21/h2-10,12,14-16,28-29H,11,13H2,1H3,(H3,27,30,33)
InChIKeyCHFGFNOWFYJAIH-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.18
Rot. Bonds3

About [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea

[2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea (PubChem CID 59688627) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea.

Molecular Properties

Compound Name[2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea
PubChem CID59688627
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name[2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea
SMILESCC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(NC(N)=O)c2)c2ccccc2N1
InChIInChI=1S/C26H25N5O2/c1-16-11-13-31(24-5-3-2-4-22(24)29-16)25(32)19-6-8-20(23(15-19)30-26(27)33)17-7-9-21-18(14-17)10-12-28-21/h2-10,12,14-16,28-29H,11,13H2,1H3,(H3,27,30,33)
InChIKeyCHFGFNOWFYJAIH-UHFFFAOYSA-N
XLogP5.18
TPSA103.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea with MolForge

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Related Compounds

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-amino-4-(1H-indol-5-yl)phenyl]-[(2S)-2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl]methanone
CID 59688679
[3-amino-4-(1H-indol-5-yl)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 59688697
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
[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-[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
[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
[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-(3-thiomorpholin-4-ylpropoxy)phenyl]-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 59688645
[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

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea?
The IUPAC name of [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea (CID 59688627) is [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea.
What is the SMILES notation for [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea?
The canonical SMILES for [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea is CC1CCN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)c(NC(N)=O)c2)c2ccccc2N1.
What is the InChIKey of [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea?
The InChIKey is CHFGFNOWFYJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-16-11-13-31(24-5-3-2-4-22(24)29-16)25(32)19-6-8-20(23(15-19)30-26(27)33)17-7-9-21-18(14-17)10-12-28-21/h2-10,12,14-16,28-29H,11,13H2,1H3,(H3,27,30,33).
What are the key properties of [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea?
[2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea has a molecular weight of 439.52 g/mol, XLogP of 5.18, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-5-yl)-5-(2-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)phenyl]urea is sourced from PubChem (CID 59688627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).