2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole

C13H16N2O4S — CID 69460527

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole
SMILESCC(C)(C)OC(=O)c1[nH]c2ccccc2c1NS(=O)O
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)11-10(15-20(17)18)8-6-4-5-7-9(8)14-11/h4-7,14-15H,1-3H3,(H,17,18)
InChIKeyFJVFQWLDPVAAEL-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.67
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole

2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole (PubChem CID 69460527) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole
PubChem CID69460527
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole
SMILESCC(C)(C)OC(=O)c1[nH]c2ccccc2c1NS(=O)O
InChIInChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)11-10(15-20(17)18)8-6-4-5-7-9(8)14-11/h4-7,14-15H,1-3H3,(H,17,18)
InChIKeyFJVFQWLDPVAAEL-UHFFFAOYSA-N
XLogP2.67
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate
CID 57139114
tert-butyl 3-amino-4-fluoro-1H-indole-2-carboxylate
CID 58788422
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
tert-butyl 3-bromo-9H-carbazole-1-carboxylate
CID 139799054
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-2-carboxylic acid
CID 169468300
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
CID 162139404
CID 162139404
[2-[(2-ethoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 6954169
bis(3-hydroxy-1H-indol-2-yl)methanone
CID 151180929
3-[(2-methoxycarbonylphenyl)sulfonylamino]-1H-indole-2-carboxylate
CID 7006411
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole (CID 69460527) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole is CC(C)(C)OC(=O)c1[nH]c2ccccc2c1NS(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole?
The InChIKey is FJVFQWLDPVAAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2,3)19-12(16)11-10(15-20(17)18)8-6-4-5-7-9(8)14-11/h4-7,14-15H,1-3H3,(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole?
2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole has a molecular weight of 296.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(sulfinoamino)-1H-indole is sourced from PubChem (CID 69460527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).