2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole

C30H41ClN4O — CID 134329820

IUPAC2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
SMILESCCc1c(-c2cc(Cl)ncc2OC)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C30H41ClN4O/c1-5-24-25-16-22(6-7-27(25)33-30(24)26-17-29(31)32-18-28(26)36-4)21-8-14-35(15-9-21)23-10-12-34(13-11-23)19-20(2)3/h6-7,16-18,20-21,23,33H,5,8-15,19H2,1-4H3
InChIKeyBTGWTCCFXPDVSF-UHFFFAOYSA-N
MW509.14 g/mol
LogP6.75
Rot. Bonds7

About 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole

2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole (PubChem CID 134329820) has the molecular formula C30H41ClN4O and a molecular weight of 509.14 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
PubChem CID134329820
Molecular FormulaC30H41ClN4O
Molecular Weight509.14 g/mol
Exact Mass508.30
IUPAC Name2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole
SMILESCCc1c(-c2cc(Cl)ncc2OC)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12
InChIInChI=1S/C30H41ClN4O/c1-5-24-25-16-22(6-7-27(25)33-30(24)26-17-29(31)32-18-28(26)36-4)21-8-14-35(15-9-21)23-10-12-34(13-11-23)19-20(2)3/h6-7,16-18,20-21,23,33H,5,8-15,19H2,1-4H3
InChIKeyBTGWTCCFXPDVSF-UHFFFAOYSA-N
XLogP6.75
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.14
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-ethyl-5-[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-indole
CID 134230262
3-[4-[4-[2-(3,4-dimethoxyphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]piperidin-1-yl]propane-1,2-diol
CID 134230543
5-[1-(2-chloropiperidin-1-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole
CID 175223781
3-ethyl-2-(2-methyl-4-pyridinyl)-5-(1-propan-2-ylpiperidin-4-yl)-1H-indole
CID 134330051
2-(3,4-dimethoxyphenyl)-5-(1-piperidin-4-ylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134230324
2-(3,4-dimethoxyphenyl)-5-[1-[1-(5-methoxypentyl)piperidin-4-yl]piperidin-4-yl]-3-methyl-1H-indole
CID 142283581
5-[1-(1-cyclohexylpiperidin-4-yl)piperidin-4-yl]-2-(3,4-dimethoxyphenyl)-3-methyl-1H-indole
CID 134230502
2-(5-fluoro-2-methyl-4-pyridinyl)-5-[1-(oxan-4-yl)piperidin-4-yl]-3-propan-2-yl-1H-indole
CID 134330137
2-[4-[2-(2-methoxy-5-propan-2-ylphenyl)-3-methyl-1H-indol-5-yl]piperidin-1-yl]-N-methylethanamine
CID 58730788
6-(3,4-dimethoxyphenyl)-5-ethyl-3-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazine
CID 154641047
3-(3-ethyl-5-piperidin-4-yl-1H-indol-2-yl)-5-methoxyimidazo[1,2-a]pyrazine
CID 142594610
4-[3-propan-2-yl-5-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]-1H-indol-2-yl]-1H-pyrazolo[3,4-b]pyridine
CID 142594191

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The IUPAC name of 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole (CID 134329820) is 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole is CCc1c(-c2cc(Cl)ncc2OC)[nH]c2ccc(C3CCN(C4CCN(CC(C)C)CC4)CC3)cc12.
What is the InChIKey of 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
The InChIKey is BTGWTCCFXPDVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O/c1-5-24-25-16-22(6-7-27(25)33-30(24)26-17-29(31)32-18-28(26)36-4)21-8-14-35(15-9-21)23-10-12-34(13-11-23)19-20(2)3/h6-7,16-18,20-21,23,33H,5,8-15,19H2,1-4H3.
What are the key properties of 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole?
2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole has a molecular weight of 509.14 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxy-4-pyridinyl)-3-ethyl-5-[1-[1-(2-methylpropyl)piperidin-4-yl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 134329820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).