tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate

C35H31N5O6 — CID 146020016

IUPACtert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(CNC(=O)C(=O)c2c[nH]c3ccccc23)NC(=O)C(=O)c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C35H31N5O6/c1-35(2,3)46-34(45)40-19-25(22-12-6-9-15-29(22)40)28(39-33(44)31(42)24-17-37-27-14-8-5-11-21(24)27)18-38-32(43)30(41)23-16-36-26-13-7-4-10-20(23)26/h4-17,19,28,36-37H,18H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyYCMKMWPZYNEOPK-UHFFFAOYSA-N
MW617.66 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate

tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate (PubChem CID 146020016) has the molecular formula C35H31N5O6 and a molecular weight of 617.66 g/mol. Its IUPAC name is tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate
PubChem CID146020016
Molecular FormulaC35H31N5O6
Molecular Weight617.66 g/mol
Exact Mass617.23
IUPAC Nametert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(CNC(=O)C(=O)c2c[nH]c3ccccc23)NC(=O)C(=O)c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C35H31N5O6/c1-35(2,3)46-34(45)40-19-25(22-12-6-9-15-29(22)40)28(39-33(44)31(42)24-17-37-27-14-8-5-11-21(24)27)18-38-32(43)30(41)23-16-36-26-13-7-4-10-20(23)26/h4-17,19,28,36-37H,18H2,1-3H3,(H,38,43)(H,39,44)
InChIKeyYCMKMWPZYNEOPK-UHFFFAOYSA-N
XLogP5.43
TPSA155.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
Bisindolylmaleimide VIII
CID 2403
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Indole-3-glyoxylamide, N-isopropyl-1-methyl-
CID 41501
(3s)-3-(1h-Indol-3-Ylmethyl)-3,4-Dihydro-1h-1,4-Benzodiazepine-2,5-Dione
CID 10017963
GR 94800
CID 5487475
c[L-Ala-D-pro-L-Phe-D-trp]
CID 44583393
Bisindolylmaleimide III
CID 2398
N-(indol-3-ylglyoxylyl)benzylamine
CID 3149447
1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506237
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate (CID 146020016) is tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(CNC(=O)C(=O)c2c[nH]c3ccccc23)NC(=O)C(=O)c2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate?
The InChIKey is YCMKMWPZYNEOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O6/c1-35(2,3)46-34(45)40-19-25(22-12-6-9-15-29(22)40)28(39-33(44)31(42)24-17-37-27-14-8-5-11-21(24)27)18-38-32(43)30(41)23-16-36-26-13-7-4-10-20(23)26/h4-17,19,28,36-37H,18H2,1-3H3,(H,38,43)(H,39,44).
What are the key properties of tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate?
tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate has a molecular weight of 617.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1,2-bis[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 146020016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).