4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen

C28H30N2O5 — CID 162055148

IUPAC4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen
SMILESCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.[H][H]
InChIInChI=1S/C28H28N2O5.H2/c1-2-13-35-26-12-11-20(18-7-9-19(10-8-18)28(33)34)15-24(26)27(32)30-22(17-31)14-21-16-29-25-6-4-3-5-23(21)25;/h3-12,15-16,22,29,31H,2,13-14,17H2,1H3,(H,30,32)(H,33,34);1H/t22-;/m1./s1
InChIKeyYZBPALIVVDHENZ-VZYDHVRKSA-N
MW474.56 g/mol
LogP4.90
Rot. Bonds10

About 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen

4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen (PubChem CID 162055148) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen.

Molecular Properties

Compound Name4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen
PubChem CID162055148
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen
SMILESCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.[H][H]
InChIInChI=1S/C28H28N2O5.H2/c1-2-13-35-26-12-11-20(18-7-9-19(10-8-18)28(33)34)15-24(26)27(32)30-22(17-31)14-21-16-29-25-6-4-3-5-23(21)25;/h3-12,15-16,22,29,31H,2,13-14,17H2,1H3,(H,30,32)(H,33,34);1H/t22-;/m1./s1
InChIKeyYZBPALIVVDHENZ-VZYDHVRKSA-N
XLogP4.90
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832137
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(hydroxymethyl)phenyl]-2-propoxybenzamide
CID 58832033
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832069
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide
CID 71206131
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxy-5-quinolin-6-ylbenzamide
CID 58831865
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide
CID 58831906
5-(6-fluoro-5-methyl-3-pyridinyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 71204912
5-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832141
5-(1-benzothiophen-3-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832046
N-[1-hydroxy-2-(1H-indol-3-yl)ethyl]-5-(3-phenylphenyl)-2-propoxybenzamide
CID 143405655
5-(3-acetylphenyl)-2-ethoxy-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71215129
N-[1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-2-yl]-5-[4-(methylcarbamoyl)phenyl]-2-propoxybenzamide
CID 58832166

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen?
The IUPAC name of 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen (CID 162055148) is 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen.
What is the SMILES notation for 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen?
The canonical SMILES for 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen is CCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12.[H][H].
What is the InChIKey of 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen?
The InChIKey is YZBPALIVVDHENZ-VZYDHVRKSA-N. The full InChI is InChI=1S/C28H28N2O5.H2/c1-2-13-35-26-12-11-20(18-7-9-19(10-8-18)28(33)34)15-24(26)27(32)30-22(17-31)14-21-16-29-25-6-4-3-5-23(21)25;/h3-12,15-16,22,29,31H,2,13-14,17H2,1H3,(H,30,32)(H,33,34);1H/t22-;/m1./s1.
What are the key properties of 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen?
4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen has a molecular weight of 474.56 g/mol, XLogP of 4.90, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen is sourced from PubChem (CID 162055148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).