[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate

C28H37N3O4 — CID 156737051

IUPAC[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate
SMILESCCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc21
InChIInChI=1S/C28H37N3O4/c1-6-31-25-10-9-21(30-12-14-34-15-13-30)16-23(25)24(17-28(3,4)18-35-19-32)27(31)22-8-7-11-29-26(22)20(2)33-5/h7-11,16,19-20H,6,12-15,17-18H2,1-5H3
InChIKeyUPDQUAZNCDZQLF-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.01
Rot. Bonds10

About [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate

[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 156737051) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

Compound Name[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate
PubChem CID156737051
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate
SMILESCCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc21
InChIInChI=1S/C28H37N3O4/c1-6-31-25-10-9-21(30-12-14-34-15-13-30)16-23(25)24(17-28(3,4)18-35-19-32)27(31)22-8-7-11-29-26(22)20(2)33-5/h7-11,16,19-20H,6,12-15,17-18H2,1-5H3
InChIKeyUPDQUAZNCDZQLF-UHFFFAOYSA-N
XLogP5.01
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-but-1-en-2-yl-2-methylhydrazine;[3-[1-ethyl-5-morpholin-4-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] formate
CID 176947176
3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 175892785
[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-[1-ethyl-5-piperidin-1-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 156736843
methyl (2S)-3-[(2S)-4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]morpholin-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 156679039
[3-[5-[3-[3-(diazinan-1-yl)-2-(morpholin-4-ylsulfinylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144145
[3-[5-bromo-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine
CID 168983473
[3-[1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-[(2S)-2-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholin-4-yl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate
CID 175291896
[3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
CID 168983442
methyl 3-[(3S)-1-[3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]piperidin-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 156679011
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144182

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate?
The IUPAC name of [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate (CID 156737051) is [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate.
What is the SMILES notation for [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate?
The canonical SMILES for [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(N3CCOCC3)ccc21.
What is the InChIKey of [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate?
The InChIKey is UPDQUAZNCDZQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-6-31-25-10-9-21(30-12-14-34-15-13-30)16-23(25)24(17-28(3,4)18-35-19-32)27(31)22-8-7-11-29-26(22)20(2)33-5/h7-11,16,19-20H,6,12-15,17-18H2,1-5H3.
What are the key properties of [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate?
[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 479.62 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-ylindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 156737051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).