2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane

C27H37ClN2O4S — CID 173172440

IUPAC2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane
SMILESC.C.O=C(O)Cc1c(-c2ccc(Cl)c(S(=O)(=O)NCC3CCCCCCC3)c2)[nH]c2ccccc12
InChIInChI=1S/C25H29ClN2O4S.2CH4/c26-21-13-12-18(25-20(15-24(29)30)19-10-6-7-11-22(19)28-25)14-23(21)33(31,32)27-16-17-8-4-2-1-3-5-9-17;;/h6-7,10-14,17,27-28H,1-5,8-9,15-16H2,(H,29,30);2*1H4
InChIKeyGDTGXYBQNFBJDB-UHFFFAOYSA-N
MW521.12 g/mol
LogP7.03
Rot. Bonds7

About 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane

2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane (PubChem CID 173172440) has the molecular formula C27H37ClN2O4S and a molecular weight of 521.12 g/mol. Its IUPAC name is 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane.

Molecular Properties

Compound Name2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane
PubChem CID173172440
Molecular FormulaC27H37ClN2O4S
Molecular Weight521.12 g/mol
Exact Mass520.22
IUPAC Name2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane
SMILESC.C.O=C(O)Cc1c(-c2ccc(Cl)c(S(=O)(=O)NCC3CCCCCCC3)c2)[nH]c2ccccc12
InChIInChI=1S/C25H29ClN2O4S.2CH4/c26-21-13-12-18(25-20(15-24(29)30)19-10-6-7-11-22(19)28-25)14-23(21)33(31,32)27-16-17-8-4-2-1-3-5-9-17;;/h6-7,10-14,17,27-28H,1-5,8-9,15-16H2,(H,29,30);2*1H4
InChIKeyGDTGXYBQNFBJDB-UHFFFAOYSA-N
XLogP7.03
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.12
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane?
The IUPAC name of 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane (CID 173172440) is 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane.
What is the SMILES notation for 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane?
The canonical SMILES for 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane is C.C.O=C(O)Cc1c(-c2ccc(Cl)c(S(=O)(=O)NCC3CCCCCCC3)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane?
The InChIKey is GDTGXYBQNFBJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4S.2CH4/c26-21-13-12-18(25-20(15-24(29)30)19-10-6-7-11-22(19)28-25)14-23(21)33(31,32)27-16-17-8-4-2-1-3-5-9-17;;/h6-7,10-14,17,27-28H,1-5,8-9,15-16H2,(H,29,30);2*1H4.
What are the key properties of 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane?
2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane has a molecular weight of 521.12 g/mol, XLogP of 7.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane is sourced from PubChem (CID 173172440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).