(3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C23H24N2O5 — CID 8016387

IUPAC(3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)[C@H](C(=O)O)C2
InChIInChI=1S/C23H24N2O5/c1-29-20-10-15-9-19(23(27)28)25(13-16(15)11-21(20)30-2)22(26)8-7-14-12-24-18-6-4-3-5-17(14)18/h3-6,10-12,19,24H,7-9,13H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeyVYPZDXUVRGZVSW-IBGZPJMESA-N
MW408.45 g/mol
LogP3.16
Rot. Bonds6

About (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 8016387) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID8016387
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)[C@H](C(=O)O)C2
InChIInChI=1S/C23H24N2O5/c1-29-20-10-15-9-19(23(27)28)25(13-16(15)11-21(20)30-2)22(26)8-7-14-12-24-18-6-4-3-5-17(14)18/h3-6,10-12,19,24H,7-9,13H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeyVYPZDXUVRGZVSW-IBGZPJMESA-N
XLogP3.16
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 8016387) is (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)[C@H](C(=O)O)C2.
What is the InChIKey of (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VYPZDXUVRGZVSW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N2O5/c1-29-20-10-15-9-19(23(27)28)25(13-16(15)11-21(20)30-2)22(26)8-7-14-12-24-18-6-4-3-5-17(14)18/h3-6,10-12,19,24H,7-9,13H2,1-2H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(1H-indol-3-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 8016387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).