2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol

C23H27N5O4S — CID 58885543

IUPAC2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)c2c(c1Oc1ccc(O)c(S(=O)(=O)CC3CCCC3)c1)CCC2
InChIInChI=1S/C23H27N5O4S/c1-14-11-19(24-23-25-27-28-26-23)17-7-4-8-18(17)22(14)32-16-9-10-20(29)21(12-16)33(30,31)13-15-5-2-3-6-15/h9-12,15,29H,2-8,13H2,1H3,(H2,24,25,26,27,28)
InChIKeyGFUUGJHGNNLBGV-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.20
Rot. Bonds7

About 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol

2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol (PubChem CID 58885543) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol
PubChem CID58885543
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)c2c(c1Oc1ccc(O)c(S(=O)(=O)CC3CCCC3)c1)CCC2
InChIInChI=1S/C23H27N5O4S/c1-14-11-19(24-23-25-27-28-26-23)17-7-4-8-18(17)22(14)32-16-9-10-20(29)21(12-16)33(30,31)13-15-5-2-3-6-15/h9-12,15,29H,2-8,13H2,1H3,(H2,24,25,26,27,28)
InChIKeyGFUUGJHGNNLBGV-UHFFFAOYSA-N
XLogP4.20
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol?
The IUPAC name of 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol (CID 58885543) is 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol.
What is the SMILES notation for 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol?
The canonical SMILES for 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol is Cc1cc(Nc2nn[nH]n2)c2c(c1Oc1ccc(O)c(S(=O)(=O)CC3CCCC3)c1)CCC2.
What is the InChIKey of 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol?
The InChIKey is GFUUGJHGNNLBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-14-11-19(24-23-25-27-28-26-23)17-7-4-8-18(17)22(14)32-16-9-10-20(29)21(12-16)33(30,31)13-15-5-2-3-6-15/h9-12,15,29H,2-8,13H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol?
2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol has a molecular weight of 469.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol is sourced from PubChem (CID 58885543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).