(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

C24H28ClN2O4+ — CID 176742198

IUPAC(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
SMILESC[C@H](CC(=O)O)CC(=O)C1C(CCCC(O)c2ccccc2)=[N+](C)c2ncc(Cl)cc21
InChIInChI=1S/C24H27ClN2O4/c1-15(12-22(30)31)11-21(29)23-18-13-17(25)14-26-24(18)27(2)19(23)9-6-10-20(28)16-7-4-3-5-8-16/h3-5,7-8,13-15,20,23,28H,6,9-12H2,1-2H3/p+1/t15-,20?,23?/m0/s1
InChIKeySJNJQFLGPRUXAI-VVWGJOJXSA-O
MW443.95 g/mol
LogP4.52
Rot. Bonds10

About (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

(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 (PubChem CID 176742198) has the molecular formula C24H28ClN2O4+ and a molecular weight of 443.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176742198
Molecular FormulaC24H28ClN2O4+
Molecular Weight443.95 g/mol
Exact Mass443.17
IUPAC Name(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
SMILESC[C@H](CC(=O)O)CC(=O)C1C(CCCC(O)c2ccccc2)=[N+](C)c2ncc(Cl)cc21
InChIInChI=1S/C24H27ClN2O4/c1-15(12-22(30)31)11-21(29)23-18-13-17(25)14-26-24(18)27(2)19(23)9-6-10-20(28)16-7-4-3-5-8-16/h3-5,7-8,13-15,20,23,28H,6,9-12H2,1-2H3/p+1/t15-,20?,23?/m0/s1
InChIKeySJNJQFLGPRUXAI-VVWGJOJXSA-O
XLogP4.52
TPSA90.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-indol-1-ium-3-yl]-3-methyl-5-oxopentanoic acid
CID 176742254
5-[5-chloro-2-[6-(3-cyanophenyl)-6-hydroxyhexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947583
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
6-chloro-1-phenylhexan-1-ol
CID 10398289
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
1-(3,5-dichloro-2-pyridinyl)-4-phenylbutan-1-ol
CID 79781097
4-(4-chloro-2-fluorophenyl)-1-phenylbutan-1-ol
CID 114860116
4-(2,6-dichlorophenyl)-1-phenylbutan-1-ol
CID 64513522
5-methyl-1-phenylhexan-1-ol
CID 10997859
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
5-chloro-1-phenylpentan-1-ol
CID 14449235

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CC(=O)O)CC(=O)C1C(CCCC(O)c2ccccc2)=[N+](C)c2ncc(Cl)cc21.
What is the InChIKey of (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?
The InChIKey is SJNJQFLGPRUXAI-VVWGJOJXSA-O. The full InChI is InChI=1S/C24H27ClN2O4/c1-15(12-22(30)31)11-21(29)23-18-13-17(25)14-26-24(18)27(2)19(23)9-6-10-20(28)16-7-4-3-5-8-16/h3-5,7-8,13-15,20,23,28H,6,9-12H2,1-2H3/p+1/t15-,20?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.95 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176742198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).