2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid

C24H30N2O6S — CID 71102833

IUPAC2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C1CCN(S(=O)(=O)C3C=CC(OC(C)C)=CC3)C1)cn2CC(=O)O
InChIInChI=1S/C24H30N2O6S/c1-16(2)32-18-4-7-20(8-5-18)33(29,30)26-11-10-17(13-26)22-14-25(15-24(27)28)23-9-6-19(31-3)12-21(22)23/h4-7,9,12,14,16-17,20H,8,10-11,13,15H2,1-3H3,(H,27,28)
InChIKeyYYPHQQPBLJDQBS-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.49
Rot. Bonds8

About 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid

2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid (PubChem CID 71102833) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
PubChem CID71102833
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(C1CCN(S(=O)(=O)C3C=CC(OC(C)C)=CC3)C1)cn2CC(=O)O
InChIInChI=1S/C24H30N2O6S/c1-16(2)32-18-4-7-20(8-5-18)33(29,30)26-11-10-17(13-26)22-14-25(15-24(27)28)23-9-6-19(31-3)12-21(22)23/h4-7,9,12,14,16-17,20H,8,10-11,13,15H2,1-3H3,(H,27,28)
InChIKeyYYPHQQPBLJDQBS-UHFFFAOYSA-N
XLogP3.49
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid (CID 71102833) is 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid is COc1ccc2c(c1)c(C1CCN(S(=O)(=O)C3C=CC(OC(C)C)=CC3)C1)cn2CC(=O)O.
What is the InChIKey of 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?
The InChIKey is YYPHQQPBLJDQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-16(2)32-18-4-7-20(8-5-18)33(29,30)26-11-10-17(13-26)22-14-25(15-24(27)28)23-9-6-19(31-3)12-21(22)23/h4-7,9,12,14,16-17,20H,8,10-11,13,15H2,1-3H3,(H,27,28).
What are the key properties of 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid?
2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid has a molecular weight of 474.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-3-[1-(4-propan-2-yloxycyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 71102833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).