1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol

C13H15BrN2O3S — CID 145444330

IUPAC1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2ccc3c(Br)c[nH]c3c2)C1
InChIInChI=1S/C13H15BrN2O3S/c1-13(17)4-5-16(8-13)20(18,19)9-2-3-10-11(14)7-15-12(10)6-9/h2-3,6-7,15,17H,4-5,8H2,1H3
InChIKeyUXXRONPINPKACJ-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.08
Rot. Bonds2

About 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol

1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol (PubChem CID 145444330) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol
PubChem CID145444330
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2ccc3c(Br)c[nH]c3c2)C1
InChIInChI=1S/C13H15BrN2O3S/c1-13(17)4-5-16(8-13)20(18,19)9-2-3-10-11(14)7-15-12(10)6-9/h2-3,6-7,15,17H,4-5,8H2,1H3
InChIKeyUXXRONPINPKACJ-UHFFFAOYSA-N
XLogP2.08
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US10544095, Example 79
CID 126574680
US10544095, Example 77
CID 126574763
4-[(5-bromo-1H-indol-3-yl)methyl]benzenesulfonamide
CID 66574229
1H-Indole-6-sulfonamide
CID 21708721
4-bromo-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3247488
(3S)-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 126574601
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-3-methylpyrrolidin-3-ol
CID 126574720
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951
N-(5-amino-2-fluoro-4-iminocyclohexa-2,5-dien-1-ylidene)-6-bromo-1H-indole-3-sulfonamide
CID 173768659
6-(N,N-dimethyl aminosulfonyl)indole
CID 5323783
N-[2-(5-bromo-1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 134909039
N-[3-(5-bromo-1H-indol-3-yl)propyl]-4-methylbenzenesulfonamide
CID 135012100

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol (CID 145444330) is 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(S(=O)(=O)c2ccc3c(Br)c[nH]c3c2)C1.
What is the InChIKey of 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol?
The InChIKey is UXXRONPINPKACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-13(17)4-5-16(8-13)20(18,19)9-2-3-10-11(14)7-15-12(10)6-9/h2-3,6-7,15,17H,4-5,8H2,1H3.
What are the key properties of 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol?
1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol has a molecular weight of 359.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 145444330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).