tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate

C23H27N3O4S — CID 69025262

IUPACtert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate
SMILESCN(CCCc1ccccc1Sc1c[nH]c2c([N+](=O)[O-])cccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25(4)14-8-10-16-9-5-6-13-19(16)31-20-15-24-21-17(20)11-7-12-18(21)26(28)29/h5-7,9,11-13,15,24H,8,10,14H2,1-4H3
InChIKeyCLXGIZCVZDZGBP-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate

tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate (PubChem CID 69025262) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate
PubChem CID69025262
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nametert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate
SMILESCN(CCCc1ccccc1Sc1c[nH]c2c([N+](=O)[O-])cccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25(4)14-8-10-16-9-5-6-13-19(16)31-20-15-24-21-17(20)11-7-12-18(21)26(28)29/h5-7,9,11-13,15,24H,8,10,14H2,1-4H3
InChIKeyCLXGIZCVZDZGBP-UHFFFAOYSA-N
XLogP6.03
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate (CID 69025262) is tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate is CN(CCCc1ccccc1Sc1c[nH]c2c([N+](=O)[O-])cccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate?
The InChIKey is CLXGIZCVZDZGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)30-22(27)25(4)14-8-10-16-9-5-6-13-19(16)31-20-15-24-21-17(20)11-7-12-18(21)26(28)29/h5-7,9,11-13,15,24H,8,10,14H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate?
tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate has a molecular weight of 441.55 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[2-[(7-nitro-1H-indol-3-yl)sulfanyl]phenyl]propyl]carbamate is sourced from PubChem (CID 69025262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).