tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate

C19H18N2O4 — CID 101355046

IUPACtert-butyl 2-(3-nitrophenyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc([N+](=O)[O-])c2)cc2ccccc21
InChIInChI=1S/C19H18N2O4/c1-19(2,3)25-18(22)20-16-10-5-4-7-14(16)12-17(20)13-8-6-9-15(11-13)21(23)24/h4-12H,1-3H3
InChIKeyYZAPSAGUULKHSC-UHFFFAOYSA-N
MW338.36 g/mol
LogP5.00
Rot. Bonds2

About tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate

tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate (PubChem CID 101355046) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-nitrophenyl)indole-1-carboxylate
PubChem CID101355046
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Nametert-butyl 2-(3-nitrophenyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc([N+](=O)[O-])c2)cc2ccccc21
InChIInChI=1S/C19H18N2O4/c1-19(2,3)25-18(22)20-16-10-5-4-7-14(16)12-17(20)13-8-6-9-15(11-13)21(23)24/h4-12H,1-3H3
InChIKeyYZAPSAGUULKHSC-UHFFFAOYSA-N
XLogP5.00
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-ethyl-3-nitro-9H-carbazole
CID 66573
9H-Carbazole, 9-methyl-3-nitro-
CID 148931
Ethyl 3-methyl-9H-carbazole-9-carboxylate
CID 10354902
3-nitro-9-isopropyl-9H-carbazole
CID 617471
tert-butyl 2-[4-(cyanomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190804
tert-butyl 2-[4-(2-cyanoethyl)phenyl]-1H-indole-1-carboxylate
CID 25190805
tert-butyl 2-[4-(2-carbamoylethyl)phenyl]-1H-indole-1-carboxylate
CID 25190809
9-Methyl-6-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 738183
1-methyl-5-nitro-2-phenyl-1H-indole
CID 3399276
1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)
CID 2773302
tert-butyl 2-[4-(aminomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190803
tert-butyl 2-{4-[(1E)-2-carbamoyleth-1-en-1-yl]phenyl}-1H-indole-1-carboxylate
CID 25190810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate (CID 101355046) is tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cccc([N+](=O)[O-])c2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate?
The InChIKey is YZAPSAGUULKHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-19(2,3)25-18(22)20-16-10-5-4-7-14(16)12-17(20)13-8-6-9-15(11-13)21(23)24/h4-12H,1-3H3.
What are the key properties of tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate?
tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-nitrophenyl)indole-1-carboxylate is sourced from PubChem (CID 101355046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).