tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate

C21H25ClN6O3 — CID 158732328

IUPACtert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2nnc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2C1
InChIInChI=1S/C21H25ClN6O3/c1-21(2,3)31-20(30)27-7-4-8-28-18(12-27)17(25-26-28)11-23-19(29)16-10-13-9-14(22)5-6-15(13)24-16/h5-6,9-10,24H,4,7-8,11-12H2,1-3H3,(H,23,29)
InChIKeyILGBDYXPRIBJOV-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 158732328) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID158732328
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Nametert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2nnc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2C1
InChIInChI=1S/C21H25ClN6O3/c1-21(2,3)31-20(30)27-7-4-8-28-18(12-27)17(25-26-28)11-23-19(29)16-10-13-9-14(22)5-6-15(13)24-16/h5-6,9-10,24H,4,7-8,11-12H2,1-3H3,(H,23,29)
InChIKeyILGBDYXPRIBJOV-UHFFFAOYSA-N
XLogP3.48
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 91268112
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421
tert-butyl 3-(aminomethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 83854645
tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622146
methyl 4-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]benzoate
CID 46559753
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
tert-butyl 4-[3-[1-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 66786135
tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170523934
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
5-chloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1H-indole-2-carboxamide
CID 111458447
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 46921201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 158732328) is tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCn2nnc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)c2C1.
What is the InChIKey of tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is ILGBDYXPRIBJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-21(2,3)31-20(30)27-7-4-8-28-18(12-27)17(25-26-28)11-23-19(29)16-10-13-9-14(22)5-6-15(13)24-16/h5-6,9-10,24H,4,7-8,11-12H2,1-3H3,(H,23,29).
What are the key properties of tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 158732328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).