methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate

C29H30N2O7 — CID 124873982

IUPACmethyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
SMILESCOC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O
InChIInChI=1S/C29H30N2O7/c1-17-12-23(32)27(29(34)31(17)9-8-18-16-30-22-7-5-4-6-20(18)22)21(15-26(33)36-3)19-13-24(35-2)28-25(14-19)37-10-11-38-28/h4-7,12-14,16,21,30,32H,8-11,15H2,1-3H3/t21-/m0/s1
InChIKeyAMBBSCFPXFCUGC-NRFANRHFSA-N
MW518.57 g/mol
LogP4.06
Rot. Bonds8

About methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate

methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate (PubChem CID 124873982) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
PubChem CID124873982
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Namemethyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
SMILESCOC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O
InChIInChI=1S/C29H30N2O7/c1-17-12-23(32)27(29(34)31(17)9-8-18-16-30-22-7-5-4-6-20(18)22)21(15-26(33)36-3)19-13-24(35-2)28-25(14-19)37-10-11-38-28/h4-7,12-14,16,21,30,32H,8-11,15H2,1-3H3/t21-/m0/s1
InChIKeyAMBBSCFPXFCUGC-NRFANRHFSA-N
XLogP4.06
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate with MolForge

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Related Compounds

methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 124880023
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methoxynaphthalen-1-yl)propanoate
CID 124876087
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(3,4,5-trifluorophenyl)propanoate
CID 124879403
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 124879960
methyl 3-(furan-2-yl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 110207959
methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-5-methylhexanoate
CID 124877011
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124879808
ethyl (3R)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 95793020
methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 127253677
methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
CID 99987894
methyl (3R)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methoxynaphthalen-1-yl)propanoate
CID 99989619
2-[4-hydroxy-3-[(1R)-3-methoxy-3-oxo-1-phenylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 97488576

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The IUPAC name of methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate (CID 124873982) is methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The canonical SMILES for methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate is COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O.
What is the InChIKey of methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
The InChIKey is AMBBSCFPXFCUGC-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-17-12-23(32)27(29(34)31(17)9-8-18-16-30-22-7-5-4-6-20(18)22)21(15-26(33)36-3)19-13-24(35-2)28-25(14-19)37-10-11-38-28/h4-7,12-14,16,21,30,32H,8-11,15H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate?
methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate has a molecular weight of 518.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate is sourced from PubChem (CID 124873982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).