(2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid

C27H31NO3 — CID 70086289

IUPAC(2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid
SMILESCn1c2c(c3ccc(C(=O)C[C@@H](CCCCc4ccccc4)C(=O)O)cc31)CCCC2
InChIInChI=1S/C27H31NO3/c1-28-24-14-8-7-13-22(24)23-16-15-20(17-25(23)28)26(29)18-21(27(30)31)12-6-5-11-19-9-3-2-4-10-19/h2-4,9-10,15-17,21H,5-8,11-14,18H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyVNPFQMGNNQYTHB-OAQYLSRUSA-N
MW417.55 g/mol
LogP5.74
Rot. Bonds9

About (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid

(2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid (PubChem CID 70086289) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid
PubChem CID70086289
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid
SMILESCn1c2c(c3ccc(C(=O)C[C@@H](CCCCc4ccccc4)C(=O)O)cc31)CCCC2
InChIInChI=1S/C27H31NO3/c1-28-24-14-8-7-13-22(24)23-16-15-20(17-25(23)28)26(29)18-21(27(30)31)12-6-5-11-19-9-3-2-4-10-19/h2-4,9-10,15-17,21H,5-8,11-14,18H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyVNPFQMGNNQYTHB-OAQYLSRUSA-N
XLogP5.74
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid?
The IUPAC name of (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid (CID 70086289) is (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid.
What is the SMILES notation for (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid?
The canonical SMILES for (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid is Cn1c2c(c3ccc(C(=O)C[C@@H](CCCCc4ccccc4)C(=O)O)cc31)CCCC2.
What is the InChIKey of (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid?
The InChIKey is VNPFQMGNNQYTHB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31NO3/c1-28-24-14-8-7-13-22(24)23-16-15-20(17-25(23)28)26(29)18-21(27(30)31)12-6-5-11-19-9-3-2-4-10-19/h2-4,9-10,15-17,21H,5-8,11-14,18H2,1H3,(H,30,31)/t21-/m1/s1.
What are the key properties of (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid?
(2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid has a molecular weight of 417.55 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(9-methyl-5,6,7,8-tetrahydrocarbazol-2-yl)-2-oxoethyl]-6-phenylhexanoic acid is sourced from PubChem (CID 70086289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).