propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate

C18H17NO4S — CID 10914874

IUPACpropan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate
SMILESCC(C)OC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H17NO4S/c1-13(2)23-18(20)16-12-19(17-11-7-6-10-15(16)17)24(21,22)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyPJCBANQIBXIOOK-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.44
Rot. Bonds4

About propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate

propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate (PubChem CID 10914874) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate
PubChem CID10914874
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namepropan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate
SMILESCC(C)OC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H17NO4S/c1-13(2)23-18(20)16-12-19(17-11-7-6-10-15(16)17)24(21,22)14-8-4-3-5-9-14/h3-13H,1-2H3
InChIKeyPJCBANQIBXIOOK-UHFFFAOYSA-N
XLogP3.44
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Methyl 1-(benzenesulfonyl)-1H-indole-3-carboxylate
CID 3829008
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101
1-(4-Methylbenzene-1-sulfonyl)-1H-indole-3-carbaldehyde
CID 735817
1-(Phenylsulfonyl)-3-indolecarboxaldehyde
CID 363334
Ethyl Indole-3-carboxylate
CID 247965
Tryptamine sulfonamide, 32
CID 24825395
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
1H-Indole, 3-acetyl-1-(phenylsulfonyl)-
CID 848535

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate?
The IUPAC name of propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate (CID 10914874) is propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate is CC(C)OC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate?
The InChIKey is PJCBANQIBXIOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-13(2)23-18(20)16-12-19(17-11-7-6-10-15(16)17)24(21,22)14-8-4-3-5-9-14/h3-13H,1-2H3.
What are the key properties of propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate?
propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(benzenesulfonyl)indole-3-carboxylate is sourced from PubChem (CID 10914874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).