tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate

C23H22ClN3O3 — CID 59473712

IUPACtert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2ccc(NC(=O)c3[nH]c4ccccc4c3Cl)cc21
InChIInChI=1S/C23H22ClN3O3/c1-23(2,3)30-19(28)13-27-11-10-14-8-9-15(12-18(14)27)25-22(29)21-20(24)16-6-4-5-7-17(16)26-21/h4-12,26H,13H2,1-3H3,(H,25,29)
InChIKeyMSHRLMJZGKPOKG-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate

tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate (PubChem CID 59473712) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate
PubChem CID59473712
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Nametert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2ccc(NC(=O)c3[nH]c4ccccc4c3Cl)cc21
InChIInChI=1S/C23H22ClN3O3/c1-23(2,3)30-19(28)13-27-11-10-14-8-9-15(12-18(14)27)25-22(29)21-20(24)16-6-4-5-7-17(16)26-21/h4-12,26H,13H2,1-3H3,(H,25,29)
InChIKeyMSHRLMJZGKPOKG-UHFFFAOYSA-N
XLogP5.37
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate (CID 59473712) is tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc2ccc(NC(=O)c3[nH]c4ccccc4c3Cl)cc21.
What is the InChIKey of tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate?
The InChIKey is MSHRLMJZGKPOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-23(2,3)30-19(28)13-27-11-10-14-8-9-15(12-18(14)27)25-22(29)21-20(24)16-6-4-5-7-17(16)26-21/h4-12,26H,13H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate?
tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate has a molecular weight of 423.90 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(3-chloro-1H-indole-2-carbonyl)amino]indol-1-yl]acetate is sourced from PubChem (CID 59473712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).