(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid

C28H32Cl2N2O3 — CID 168947133

IUPAC(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid
SMILESCn1c(CCCCCCc2cccc(Cl)c2)c(C(=O)N2CCC[C@H](C(=O)O)C2)c2cc(Cl)ccc21
InChIInChI=1S/C28H32Cl2N2O3/c1-31-24-14-13-22(30)17-23(24)26(27(33)32-15-7-10-20(18-32)28(34)35)25(31)12-5-3-2-4-8-19-9-6-11-21(29)16-19/h6,9,11,13-14,16-17,20H,2-5,7-8,10,12,15,18H2,1H3,(H,34,35)/t20-/m0/s1
InChIKeyJJGUJOYGEBYPTN-FQEVSTJZSA-N
MW515.48 g/mol
LogP6.77
Rot. Bonds9

About (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 168947133) has the molecular formula C28H32Cl2N2O3 and a molecular weight of 515.48 g/mol. Its IUPAC name is (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID168947133
Molecular FormulaC28H32Cl2N2O3
Molecular Weight515.48 g/mol
Exact Mass514.18
IUPAC Name(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid
SMILESCn1c(CCCCCCc2cccc(Cl)c2)c(C(=O)N2CCC[C@H](C(=O)O)C2)c2cc(Cl)ccc21
InChIInChI=1S/C28H32Cl2N2O3/c1-31-24-14-13-22(30)17-23(24)26(27(33)32-15-7-10-20(18-32)28(34)35)25(31)12-5-3-2-4-8-19-9-6-11-21(29)16-19/h6,9,11,13-14,16-17,20H,2-5,7-8,10,12,15,18H2,1H3,(H,34,35)/t20-/m0/s1
InChIKeyJJGUJOYGEBYPTN-FQEVSTJZSA-N
XLogP6.77
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 56.77
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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Related Compounds

(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid;ethane
CID 168947255
(3S)-1-[2-[4-[(3-chlorophenyl)methoxy]butyl]-5-cyano-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 168947299
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
(3R)-1-(3-chloro-1-methylindole-2-carbonyl)piperidine-3-carboxylic acid
CID 124696894
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 78925286
(3S)-1-[5-(3-chlorophenyl)-3-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 168947293
(3S)-1-[3-[(4-chlorophenyl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 119173769
1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534178
(3R)-1-(naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 7131658
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid (CID 168947133) is (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid is Cn1c(CCCCCCc2cccc(Cl)c2)c(C(=O)N2CCC[C@H](C(=O)O)C2)c2cc(Cl)ccc21.
What is the InChIKey of (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is JJGUJOYGEBYPTN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32Cl2N2O3/c1-31-24-14-13-22(30)17-23(24)26(27(33)32-15-7-10-20(18-32)28(34)35)25(31)12-5-3-2-4-8-19-9-6-11-21(29)16-19/h6,9,11,13-14,16-17,20H,2-5,7-8,10,12,15,18H2,1H3,(H,34,35)/t20-/m0/s1.
What are the key properties of (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 515.48 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindole-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 168947133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).