[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate

C28H38N2O3 — CID 166116296

IUPAC[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate
SMILESCCCc1cnc(C(C)OC)c(-c2c(CC(C)(C)COC=O)c3cc(C)ccc3n2CC)c1
InChIInChI=1S/C28H38N2O3/c1-8-10-21-14-23(26(29-16-21)20(4)32-7)27-24(15-28(5,6)17-33-18-31)22-13-19(3)11-12-25(22)30(27)9-2/h11-14,16,18,20H,8-10,15,17H2,1-7H3
InChIKeyRZLBUYKCJJPLGC-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.43
Rot. Bonds11

About [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate

[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166116296) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

Compound Name[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate
PubChem CID166116296
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate
SMILESCCCc1cnc(C(C)OC)c(-c2c(CC(C)(C)COC=O)c3cc(C)ccc3n2CC)c1
InChIInChI=1S/C28H38N2O3/c1-8-10-21-14-23(26(29-16-21)20(4)32-7)27-24(15-28(5,6)17-33-18-31)22-13-19(3)11-12-25(22)30(27)9-2/h11-14,16,18,20H,8-10,15,17H2,1-7H3
InChIKeyRZLBUYKCJJPLGC-UHFFFAOYSA-N
XLogP6.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate
CID 156737051
[3-[5-bromo-1-ethyl-2-[5-hydroxy-2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
CID 178104437
[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate
CID 176677300
[3-[2-[5-(azetidin-3-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
CID 178087275
[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethyl-5-(4-oxobutoxy)indol-3-yl]-2,2-dimethylpropyl] acetate
CID 178086589
[3-[5-bromo-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate;ethane
CID 178086916
[3-[5-bromo-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
CID 178104184
tert-butyl 4-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-5-bromo-1-ethylindol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 170238288
3-[5-bromo-2-[5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropan-1-ol
CID 178104277
2-amino-3-[6-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)indol-5-yl]-4-oxo-1H-pyridin-2-yl]propanal
CID 177219804
3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 174216720

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate?
The IUPAC name of [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate (CID 166116296) is [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate.
What is the SMILES notation for [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate?
The canonical SMILES for [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate is CCCc1cnc(C(C)OC)c(-c2c(CC(C)(C)COC=O)c3cc(C)ccc3n2CC)c1.
What is the InChIKey of [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate?
The InChIKey is RZLBUYKCJJPLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-8-10-21-14-23(26(29-16-21)20(4)32-7)27-24(15-28(5,6)17-33-18-31)22-13-19(3)11-12-25(22)30(27)9-2/h11-14,16,18,20H,8-10,15,17H2,1-7H3.
What are the key properties of [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate?
[3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 450.62 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-ethyl-2-[2-(1-methoxyethyl)-5-propyl-3-pyridinyl]-5-methylindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166116296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).