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

C28H30N2O4S — CID 56589670

IUPAC2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C28H30N2O4S/c1-19-23(24-17-28(2,3)14-13-26(24)29(19)18-27(31)32)16-21-15-20-9-7-8-12-25(20)30(21)35(33,34)22-10-5-4-6-11-22/h4-12,15H,13-14,16-18H2,1-3H3,(H,31,32)
InChIKeyJVMRSZDNGRRWQN-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.18
Rot. Bonds6

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

2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid (PubChem CID 56589670) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid
PubChem CID56589670
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid
SMILESCc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2
InChIInChI=1S/C28H30N2O4S/c1-19-23(24-17-28(2,3)14-13-26(24)29(19)18-27(31)32)16-21-15-20-9-7-8-12-25(20)30(21)35(33,34)22-10-5-4-6-11-22/h4-12,15H,13-14,16-18H2,1-3H3,(H,31,32)
InChIKeyJVMRSZDNGRRWQN-UHFFFAOYSA-N
XLogP5.18
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid (CID 56589670) is 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid is Cc1c(Cc2cc3ccccc3n2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCC(C)(C)C2.
What is the InChIKey of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
The InChIKey is JVMRSZDNGRRWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-23(24-17-28(2,3)14-13-26(24)29(19)18-27(31)32)16-21-15-20-9-7-8-12-25(20)30(21)35(33,34)22-10-5-4-6-11-22/h4-12,15H,13-14,16-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid?
2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid has a molecular weight of 490.63 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(benzenesulfonyl)indol-2-yl]methyl]-2,5,5-trimethyl-6,7-dihydro-4H-indol-1-yl]acetic acid is sourced from PubChem (CID 56589670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).