tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C23H27N3O2 — CID 91026748

IUPACtert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCn1ccc2cc(N3CCN(C(=O)OC(C)(C)C)Cc4ccccc43)ccc21
InChIInChI=1S/C23H27N3O2/c1-23(2,3)28-22(27)25-13-14-26(21-8-6-5-7-18(21)16-25)19-9-10-20-17(15-19)11-12-24(20)4/h5-12,15H,13-14,16H2,1-4H3
InChIKeyRLTXKRPIVPXZIY-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.07
Rot. Bonds1

About tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 91026748) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID91026748
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Nametert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCn1ccc2cc(N3CCN(C(=O)OC(C)(C)C)Cc4ccccc43)ccc21
InChIInChI=1S/C23H27N3O2/c1-23(2,3)28-22(27)25-13-14-26(21-8-6-5-7-18(21)16-25)19-9-10-20-17(15-19)11-12-24(20)4/h5-12,15H,13-14,16H2,1-4H3
InChIKeyRLTXKRPIVPXZIY-UHFFFAOYSA-N
XLogP5.07
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
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tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 91026748) is tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is Cn1ccc2cc(N3CCN(C(=O)OC(C)(C)C)Cc4ccccc43)ccc21.
What is the InChIKey of tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is RLTXKRPIVPXZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-23(2,3)28-22(27)25-13-14-26(21-8-6-5-7-18(21)16-25)19-9-10-20-17(15-19)11-12-24(20)4/h5-12,15H,13-14,16H2,1-4H3.
What are the key properties of tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 91026748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).