tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid

C22H21N3O4 — CID 137499299

IUPACtert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc2c1
InChIInChI=1S/C22H21N3O4/c1-22(2,3)25(21(28)29)14-4-6-16-12(8-14)10-18(23-16)20(27)19-11-13-9-15(26)5-7-17(13)24-19/h4-11,23-24,26H,1-3H3,(H,28,29)
InChIKeyGMKXEMNRAMZHIN-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.87
Rot. Bonds3

About tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid

tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid (PubChem CID 137499299) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid
PubChem CID137499299
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nametert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc2c1
InChIInChI=1S/C22H21N3O4/c1-22(2,3)25(21(28)29)14-4-6-16-12(8-14)10-18(23-16)20(27)19-11-13-9-15(26)5-7-17(13)24-19/h4-11,23-24,26H,1-3H3,(H,28,29)
InChIKeyGMKXEMNRAMZHIN-UHFFFAOYSA-N
XLogP4.87
TPSA109.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid (CID 137499299) is tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc2c1.
What is the InChIKey of tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid?
The InChIKey is GMKXEMNRAMZHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-22(2,3)25(21(28)29)14-4-6-16-12(8-14)10-18(23-16)20(27)19-11-13-9-15(26)5-7-17(13)24-19/h4-11,23-24,26H,1-3H3,(H,28,29).
What are the key properties of tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid?
tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid has a molecular weight of 391.43 g/mol, XLogP of 4.87, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(5-hydroxy-1H-indole-2-carbonyl)-1H-indol-5-yl]carbamic acid is sourced from PubChem (CID 137499299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).