(3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid

C25H29ClNO4+ — CID 176742254

IUPAC(3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)C1C(CCCC(O)c2ccccc2)=[N+](C)c2ccc(Cl)cc21
InChIInChI=1S/C25H28ClNO4/c1-16(14-24(30)31)13-23(29)25-19-15-18(26)11-12-20(19)27(2)21(25)9-6-10-22(28)17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16,22,25,28H,6,9-10,13-14H2,1-2H3/p+1/t16-,22?,25?/m0/s1
InChIKeyLYTATBCSHZJWPV-FPXRNPNWSA-O
MW442.96 g/mol
LogP5.13
Rot. Bonds10

About (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 176742254) has the molecular formula C25H29ClNO4+ and a molecular weight of 442.96 g/mol. Its IUPAC name is (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID176742254
Molecular FormulaC25H29ClNO4+
Molecular Weight442.96 g/mol
Exact Mass442.18
IUPAC Name(3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)C1C(CCCC(O)c2ccccc2)=[N+](C)c2ccc(Cl)cc21
InChIInChI=1S/C25H28ClNO4/c1-16(14-24(30)31)13-23(29)25-19-15-18(26)11-12-20(19)27(2)21(25)9-6-10-22(28)17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16,22,25,28H,6,9-10,13-14H2,1-2H3/p+1/t16-,22?,25?/m0/s1
InChIKeyLYTATBCSHZJWPV-FPXRNPNWSA-O
XLogP5.13
TPSA77.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-3-yl]-3-methyl-5-oxopentanoic acid
CID 176742198
4-(4-chloro-2-fluorophenyl)-1-phenylbutan-1-ol
CID 114860116
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
3-(3-chlorophenyl)butanoic acid
CID 71683749
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
5-(2,4-dichlorophenyl)-5-hydroxy-3-methylpentanoic acid
CID 62942590
4-(4-chloro-3-fluorophenyl)-1-phenylbutan-1-ol
CID 107888245
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
1-(4-chlorophenyl)-5-methylhexan-1-ol
CID 83158277
4-(2,6-dichlorophenyl)-1-phenylbutan-1-ol
CID 64513522
5-methyl-1-phenylhexan-1-ol
CID 10997859

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid (CID 176742254) is (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)C1C(CCCC(O)c2ccccc2)=[N+](C)c2ccc(Cl)cc21.
What is the InChIKey of (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is LYTATBCSHZJWPV-FPXRNPNWSA-O. The full InChI is InChI=1S/C25H28ClNO4/c1-16(14-24(30)31)13-23(29)25-19-15-18(26)11-12-20(19)27(2)21(25)9-6-10-22(28)17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16,22,25,28H,6,9-10,13-14H2,1-2H3/p+1/t16-,22?,25?/m0/s1.
What are the key properties of (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 442.96 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-chloro-2-(4-hydroxy-4-phenylbutyl)-1-methyl-3H-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 176742254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).