N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide

C28H30N2O5S — CID 71206131

IUPACN-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide
SMILESCCCOc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H30N2O5S/c1-3-13-35-27-12-11-20(19-7-6-8-23(15-19)36(2,33)34)16-25(27)28(32)30-22(18-31)14-21-17-29-26-10-5-4-9-24(21)26/h4-12,15-17,22,29,31H,3,13-14,18H2,1-2H3,(H,30,32)/t22-/m0/s1
InChIKeyUCHKIBOEZJBAIO-QFIPXVFZSA-N
MW506.62 g/mol
LogP4.36
Rot. Bonds10

About N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide

N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide (PubChem CID 71206131) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide
PubChem CID71206131
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC NameN-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide
SMILESCCCOc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H30N2O5S/c1-3-13-35-27-12-11-20(19-7-6-8-23(15-19)36(2,33)34)16-25(27)28(32)30-22(18-31)14-21-17-29-26-10-5-4-9-24(21)26/h4-12,15-17,22,29,31H,3,13-14,18H2,1-2H3,(H,30,32)/t22-/m0/s1
InChIKeyUCHKIBOEZJBAIO-QFIPXVFZSA-N
XLogP4.36
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(methanesulfonamido)phenyl]-2-propoxybenzamide
CID 58831906
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(hydroxymethyl)phenyl]-2-propoxybenzamide
CID 58832033
4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen
CID 162055148
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832069
5-[3,5-bis(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832137
5-(2,3-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 58832141
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxy-5-quinolin-6-ylbenzamide
CID 58831865
5-(6-fluoro-5-methyl-3-pyridinyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 71204912
5-(3-chlorophenyl)-2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832162
5-(3-acetylphenyl)-2-ethoxy-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71215129
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide (CID 71206131) is N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide is CCCOc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide?
The InChIKey is UCHKIBOEZJBAIO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-3-13-35-27-12-11-20(19-7-6-8-23(15-19)36(2,33)34)16-25(27)28(32)30-22(18-31)14-21-17-29-26-10-5-4-9-24(21)26/h4-12,15-17,22,29,31H,3,13-14,18H2,1-2H3,(H,30,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide?
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide has a molecular weight of 506.62 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(3-methylsulfonylphenyl)-2-propoxybenzamide is sourced from PubChem (CID 71206131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).