(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid

C27H30ClNO3 — CID 122600327

IUPAC(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCC/C=C/c2ccccc2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H30ClNO3/c1-19(17-26(31)32)16-25(30)27-22-18-21(28)14-15-23(22)29(2)24(27)13-9-4-3-6-10-20-11-7-5-8-12-20/h5-8,10-12,14-15,18-19H,3-4,9,13,16-17H2,1-2H3,(H,31,32)/b10-6+/t19-/m0/s1
InChIKeyMBPXQNCHNUFGOE-IUYMFKLXSA-N
MW451.99 g/mol
LogP6.94
Rot. Bonds11

About (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 122600327) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID122600327
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCC/C=C/c2ccccc2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H30ClNO3/c1-19(17-26(31)32)16-25(30)27-22-18-21(28)14-15-23(22)29(2)24(27)13-9-4-3-6-10-20-11-7-5-8-12-20/h5-8,10-12,14-15,18-19H,3-4,9,13,16-17H2,1-2H3,(H,31,32)/b10-6+/t19-/m0/s1
InChIKeyMBPXQNCHNUFGOE-IUYMFKLXSA-N
XLogP6.94
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid (CID 122600327) is (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCCC/C=C/c2ccccc2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is MBPXQNCHNUFGOE-IUYMFKLXSA-N. The full InChI is InChI=1S/C27H30ClNO3/c1-19(17-26(31)32)16-25(30)27-22-18-21(28)14-15-23(22)29(2)24(27)13-9-4-3-6-10-20-11-7-5-8-12-20/h5-8,10-12,14-15,18-19H,3-4,9,13,16-17H2,1-2H3,(H,31,32)/b10-6+/t19-/m0/s1.
What are the key properties of (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 451.99 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 122600327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).