4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

C30H32N2O4 — CID 54369100

IUPAC4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
SMILESCC(C)(Cc1ccc2c(c1)CCC2)NC[C@@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
InChIInChI=1S/C30H32N2O4/c1-30(2,16-20-6-7-21-4-3-5-24(21)14-20)32-18-27(33)19-36-28-15-25(12-13-26(28)17-31)22-8-10-23(11-9-22)29(34)35/h6-15,27,32-33H,3-5,16,18-19H2,1-2H3,(H,34,35)/t27-/m1/s1
InChIKeyURWMFSOBKBWTSJ-HHHXNRCGSA-N
MW484.60 g/mol
LogP4.76
Rot. Bonds10

About 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (PubChem CID 54369100) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
PubChem CID54369100
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
SMILESCC(C)(Cc1ccc2c(c1)CCC2)NC[C@@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
InChIInChI=1S/C30H32N2O4/c1-30(2,16-20-6-7-21-4-3-5-24(21)14-20)32-18-27(33)19-36-28-15-25(12-13-26(28)17-31)22-8-10-23(11-9-22)29(34)35/h6-15,27,32-33H,3-5,16,18-19H2,1-2H3,(H,34,35)/t27-/m1/s1
InChIKeyURWMFSOBKBWTSJ-HHHXNRCGSA-N
XLogP4.76
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (CID 54369100) is 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is CC(C)(Cc1ccc2c(c1)CCC2)NC[C@@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N.
What is the InChIKey of 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
The InChIKey is URWMFSOBKBWTSJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-30(2,16-20-6-7-21-4-3-5-24(21)14-20)32-18-27(33)19-36-28-15-25(12-13-26(28)17-31)22-8-10-23(11-9-22)29(34)35/h6-15,27,32-33H,3-5,16,18-19H2,1-2H3,(H,34,35)/t27-/m1/s1.
What are the key properties of 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?
4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid has a molecular weight of 484.60 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is sourced from PubChem (CID 54369100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).