2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid

C23H30N2O5S2 — CID 45256925

IUPAC2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Sc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C23H30N2O5S2/c1-16-22(17-14-23(2,3)9-8-18(17)25(16)15-21(26)27)31-19-6-4-5-7-20(19)32(28,29)24-10-12-30-13-11-24/h4-7H,8-15H2,1-3H3,(H,26,27)
InChIKeyBWNAVUWFQMQSCM-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.57
Rot. Bonds6

About 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid

2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid (PubChem CID 45256925) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
PubChem CID45256925
Molecular FormulaC23H30N2O5S2
Molecular Weight478.64 g/mol
Exact Mass478.16
IUPAC Name2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Sc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C23H30N2O5S2/c1-16-22(17-14-23(2,3)9-8-18(17)25(16)15-21(26)27)31-19-6-4-5-7-20(19)32(28,29)24-10-12-30-13-11-24/h4-7H,8-15H2,1-3H3,(H,26,27)
InChIKeyBWNAVUWFQMQSCM-UHFFFAOYSA-N
XLogP3.57
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid with MolForge

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Related Compounds

2-[2,5,5-trimethyl-3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45254227
2-[2,5,5-trimethyl-3-[[3-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 143971585
propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 45256744
2-[2,6,6-trimethyl-3-[[2-(morpholin-4-ylsulfonylamino)phenyl]methyl]-4-oxo-5,7-dihydroindol-1-yl]acetic acid
CID 56643871
2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 67239161
ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate
CID 123296671
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
CID 45255637
2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
CID 89081627
2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 45255834
2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 56646532
2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid
CID 53212250
2-[2,5,5,6,6-pentamethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-7H-indol-1-yl]acetic acid
CID 45254426

Frequently Asked Questions

What is the IUPAC name of 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The IUPAC name of 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid (CID 45256925) is 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid is Cc1c(Sc2ccccc2S(=O)(=O)N2CCOCC2)c2c(n1CC(=O)O)CCC(C)(C)C2.
What is the InChIKey of 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The InChIKey is BWNAVUWFQMQSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-16-22(17-14-23(2,3)9-8-18(17)25(16)15-21(26)27)31-19-6-4-5-7-20(19)32(28,29)24-10-12-30-13-11-24/h4-7H,8-15H2,1-3H3,(H,26,27).
What are the key properties of 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid has a molecular weight of 478.64 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5,5-trimethyl-3-(2-morpholin-4-ylsulfonylphenyl)sulfanyl-6,7-dihydro-4H-indol-1-yl]acetic acid is sourced from PubChem (CID 45256925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).