tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate

C22H20N2O3 — CID 146249500

IUPACtert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2cc3ccccc3[nH]2)c2ccccc21
InChIInChI=1S/C22H20N2O3/c1-22(2,3)27-21(26)24-13-16(15-9-5-7-11-19(15)24)20(25)18-12-14-8-4-6-10-17(14)23-18/h4-13,23H,1-3H3
InChIKeyRTXAOHSNHSMLML-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate

tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate (PubChem CID 146249500) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate
PubChem CID146249500
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nametert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(=O)c2cc3ccccc3[nH]2)c2ccccc21
InChIInChI=1S/C22H20N2O3/c1-22(2,3)27-21(26)24-13-16(15-9-5-7-11-19(15)24)20(25)18-12-14-8-4-6-10-17(14)23-18/h4-13,23H,1-3H3
InChIKeyRTXAOHSNHSMLML-UHFFFAOYSA-N
XLogP5.14
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
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tert-butyl 3-(4-formyl-1,3-thiazole-2-carbonyl)indole-1-carboxylate
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tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]indole-1-carboxylate
CID 11326301
tert-butyl 3-formylindole-1-carboxylate
CID 2764519
CID 163971727
CID 163971727
tert-butyl 3-(2-oxo-1-triethylsilylethenyl)indole-1-carboxylate
CID 100985229
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 160853162
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate (CID 146249500) is tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)c2cc3ccccc3[nH]2)c2ccccc21.
What is the InChIKey of tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate?
The InChIKey is RTXAOHSNHSMLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-22(2,3)27-21(26)24-13-16(15-9-5-7-11-19(15)24)20(25)18-12-14-8-4-6-10-17(14)23-18/h4-13,23H,1-3H3.
What are the key properties of tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate?
tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-indole-2-carbonyl)indole-1-carboxylate is sourced from PubChem (CID 146249500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).