tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate

C26H26N4O4S — CID 141249718

IUPACtert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc2ccn(Cc3cccnc3Sc3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C26H26N4O4S/c1-26(2,3)34-25(31)28(4)20-12-11-18-13-15-29(22(18)16-20)17-19-8-7-14-27-24(19)35-23-10-6-5-9-21(23)30(32)33/h5-16H,17H2,1-4H3
InChIKeyHTJFKHBHXSLHSS-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.52
Rot. Bonds6

About tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate

tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate (PubChem CID 141249718) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate
PubChem CID141249718
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Nametert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc2ccn(Cc3cccnc3Sc3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C26H26N4O4S/c1-26(2,3)34-25(31)28(4)20-12-11-18-13-15-29(22(18)16-20)17-19-8-7-14-27-24(19)35-23-10-6-5-9-21(23)30(32)33/h5-16H,17H2,1-4H3
InChIKeyHTJFKHBHXSLHSS-UHFFFAOYSA-N
XLogP6.52
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate (CID 141249718) is tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate is CN(C(=O)OC(C)(C)C)c1ccc2ccn(Cc3cccnc3Sc3ccccc3[N+](=O)[O-])c2c1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate?
The InChIKey is HTJFKHBHXSLHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-26(2,3)34-25(31)28(4)20-12-11-18-13-15-29(22(18)16-20)17-19-8-7-14-27-24(19)35-23-10-6-5-9-21(23)30(32)33/h5-16H,17H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate?
tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate has a molecular weight of 490.59 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[[2-(2-nitrophenyl)sulfanyl-3-pyridinyl]methyl]indol-6-yl]carbamate is sourced from PubChem (CID 141249718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).