tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate

C17H21N3O4 — CID 167995619

IUPACtert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(21)18-9-11-19-12-13(8-10-20(22)23)14-6-4-5-7-15(14)19/h4-8,10,12H,9,11H2,1-3H3,(H,18,21)/b10-8+
InChIKeyNIRIJLHANIWXQR-CSKARUKUSA-N
MW331.37 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate (PubChem CID 167995619) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate
PubChem CID167995619
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nametert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(21)18-9-11-19-12-13(8-10-20(22)23)14-6-4-5-7-15(14)19/h4-8,10,12H,9,11H2,1-3H3,(H,18,21)/b10-8+
InChIKeyNIRIJLHANIWXQR-CSKARUKUSA-N
XLogP3.41
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

tert-butyl N-[2-(3-iodoindazol-1-yl)ethyl]carbamate
CID 138461102
N-(4-chlorophenyl)-2-[3-[(E)-2-nitroethenyl]indol-1-yl]acetamide
CID 1004063
tert-butyl N-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)ethyl]carbamate
CID 11392423
methyl 1-benzyl-3-[(E)-2-nitroethenyl]indole-4-carboxylate
CID 19734234
tert-butyl 2-[3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]indol-1-yl]acetate
CID 169472974
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate
CID 126644009
methyl 5-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-3-carboxylate
CID 70118140
tert-butyl N-[2-[(1,3-dimethylindol-2-yl)methylamino]ethyl]carbamate
CID 107241393
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
tert-butyl 3-(3-bromoindol-1-yl)propanoate
CID 116662687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate (CID 167995619) is tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(/C=C/[N+](=O)[O-])c2ccccc21.
What is the InChIKey of tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate?
The InChIKey is NIRIJLHANIWXQR-CSKARUKUSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)24-16(21)18-9-11-19-12-13(8-10-20(22)23)14-6-4-5-7-15(14)19/h4-8,10,12H,9,11H2,1-3H3,(H,18,21)/b10-8+.
What are the key properties of tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate has a molecular weight of 331.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(E)-2-nitroethenyl]indol-1-yl]ethyl]carbamate is sourced from PubChem (CID 167995619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).