tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate

C14H16ClNO4S — CID 87196457

IUPACtert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
SMILESCc1c(S(=O)(=O)Cl)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H16ClNO4S/c1-9-12(21(15,18)19)10-7-5-6-8-11(10)16(9)13(17)20-14(2,3)4/h5-8H,1-4H3
InChIKeyIHAZOMXOJDEYFE-UHFFFAOYSA-N
MW329.81 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate

tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate (PubChem CID 87196457) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
PubChem CID87196457
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Nametert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate
SMILESCc1c(S(=O)(=O)Cl)c2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H16ClNO4S/c1-9-12(21(15,18)19)10-7-5-6-8-11(10)16(9)13(17)20-14(2,3)4/h5-8H,1-4H3
InChIKeyIHAZOMXOJDEYFE-UHFFFAOYSA-N
XLogP3.66
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 3-(4-fluorobenzoyl)-2-methylindole-1-carboxylate
CID 163211812
tert-butyl 3-(2-methoxy-2-oxoethyl)-2-methylindole-1-carboxylate
CID 118368388
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 4-(benzenesulfonyl)-1,3-dimethylpyrrolo[3,4-b]indole-2-carboxylate
CID 11080394
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
1-O-tert-butyl 2-O-ethyl 3-hydroxyindole-1,2-dicarboxylate
CID 133055982
[[3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-di(propan-2-yloxy)methyl]-oxophosphanium
CID 173017694
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 1,3-dimethyl-4-phenylpyrido[3,4-b]indole-9-carboxylate
CID 53468109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate (CID 87196457) is tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate is Cc1c(S(=O)(=O)Cl)c2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate?
The InChIKey is IHAZOMXOJDEYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-9-12(21(15,18)19)10-7-5-6-8-11(10)16(9)13(17)20-14(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate?
tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate has a molecular weight of 329.81 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chlorosulfonyl-2-methylindole-1-carboxylate is sourced from PubChem (CID 87196457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).