(1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid

C30H32FN3O5 — CID 86641529

IUPAC(1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cc2nc3c(c4c2[nH]c2ccccc24)[C@@H](O)CC(C)(C)C3)cc1F.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C25H25FN2O2.C5H7NO3/c1-25(2)12-19-23(20(29)13-25)22-15-6-4-5-7-17(15)28-24(22)18(27-19)11-14-8-9-21(30-3)16(26)10-14;7-4-2-1-3(6-4)5(8)9/h4-10,20,28-29H,11-13H2,1-3H3;3H,1-2H2,(H,6,7)(H,8,9)/t20-;3-/m00/s1
InChIKeyFAQBONOZWQKZHA-UTCDOXSSSA-N
MW533.60 g/mol
LogP4.81
Rot. Bonds4

About (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid

(1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 86641529) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID86641529
Molecular FormulaC30H32FN3O5
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name(1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cc2nc3c(c4c2[nH]c2ccccc24)[C@@H](O)CC(C)(C)C3)cc1F.O=C1CC[C@@H](C(=O)O)N1
InChIInChI=1S/C25H25FN2O2.C5H7NO3/c1-25(2)12-19-23(20(29)13-25)22-15-6-4-5-7-17(15)28-24(22)18(27-19)11-14-8-9-21(30-3)16(26)10-14;7-4-2-1-3(6-4)5(8)9/h4-10,20,28-29H,11-13H2,1-3H3;3H,1-2H2,(H,6,7)(H,8,9)/t20-;3-/m00/s1
InChIKeyFAQBONOZWQKZHA-UTCDOXSSSA-N
XLogP4.81
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 86641529) is (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid is COc1ccc(Cc2nc3c(c4c2[nH]c2ccccc24)[C@@H](O)CC(C)(C)C3)cc1F.O=C1CC[C@@H](C(=O)O)N1.
What is the InChIKey of (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is FAQBONOZWQKZHA-UTCDOXSSSA-N. The full InChI is InChI=1S/C25H25FN2O2.C5H7NO3/c1-25(2)12-19-23(20(29)13-25)22-15-6-4-5-7-17(15)28-24(22)18(27-19)11-14-8-9-21(30-3)16(26)10-14;7-4-2-1-3(6-4)5(8)9/h4-10,20,28-29H,11-13H2,1-3H3;3H,1-2H2,(H,6,7)(H,8,9)/t20-;3-/m00/s1.
What are the key properties of (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid?
(1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 533.60 g/mol, XLogP of 4.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86641529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).