(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane

C30H41Cl2N3O3 — CID 168947255

IUPAC(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane
SMILESCC.CC.Cn1c(CCCCCCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](C(=O)O)C2)c2cc(Cl)cnc21
InChIInChI=1S/C26H29Cl2N3O3.2C2H6/c1-30-22(10-5-3-2-4-7-17-8-6-9-19(27)13-17)23(21-14-20(28)15-29-24(21)30)25(32)31-12-11-18(16-31)26(33)34;2*1-2/h6,8-9,13-15,18H,2-5,7,10-12,16H2,1H3,(H,33,34);2*1-2H3/t18-;;/m0../s1
InChIKeyKLIJXBKPYMNHPA-NTEVMMBTSA-N
MW562.58 g/mol
LogP7.82
Rot. Bonds9

About (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane

(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane (PubChem CID 168947255) has the molecular formula C30H41Cl2N3O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane
PubChem CID168947255
Molecular FormulaC30H41Cl2N3O3
Molecular Weight562.58 g/mol
Exact Mass561.25
IUPAC Name(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane
SMILESCC.CC.Cn1c(CCCCCCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](C(=O)O)C2)c2cc(Cl)cnc21
InChIInChI=1S/C26H29Cl2N3O3.2C2H6/c1-30-22(10-5-3-2-4-7-17-8-6-9-19(27)13-17)23(21-14-20(28)15-29-24(21)30)25(32)31-12-11-18(16-31)26(33)34;2*1-2/h6,8-9,13-15,18H,2-5,7,10-12,16H2,1H3,(H,33,34);2*1-2H3/t18-;;/m0../s1
InChIKeyKLIJXBKPYMNHPA-NTEVMMBTSA-N
XLogP7.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane with MolForge

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Related Compounds

(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid
CID 168947133
(3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 168947299
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
CID 168947504
(3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 168947293
(3S)-5-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanamide
CID 168947517
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
[2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)indol-3-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 168947251
(3S)-1-[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703485
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
5-[2-[6-(3-chlorophenyl)hexyl]-5-cyano-1-[2-(dimethylamino)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947204
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354933

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane?
The IUPAC name of (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane (CID 168947255) is (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane.
What is the SMILES notation for (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane?
The canonical SMILES for (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane is CC.CC.Cn1c(CCCCCCc2cccc(Cl)c2)c(C(=O)N2CC[C@H](C(=O)O)C2)c2cc(Cl)cnc21.
What is the InChIKey of (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane?
The InChIKey is KLIJXBKPYMNHPA-NTEVMMBTSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3.2C2H6/c1-30-22(10-5-3-2-4-7-17-8-6-9-19(27)13-17)23(21-14-20(28)15-29-24(21)30)25(32)31-12-11-18(16-31)26(33)34;2*1-2/h6,8-9,13-15,18H,2-5,7,10-12,16H2,1H3,(H,33,34);2*1-2H3/t18-;;/m0../s1.
What are the key properties of (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane?
(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane has a molecular weight of 562.58 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane is sourced from PubChem (CID 168947255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).