methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate

C24H27N3O4 — CID 177244684

IUPACmethyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate
SMILESCOC(=O)c1cccc(CCCCn2cc(C(=O)N3CCOCC3)c3ncccc32)c1
InChIInChI=1S/C24H27N3O4/c1-30-24(29)19-8-4-7-18(16-19)6-2-3-11-27-17-20(22-21(27)9-5-10-25-22)23(28)26-12-14-31-15-13-26/h4-5,7-10,16-17H,2-3,6,11-15H2,1H3
InChIKeyCWZDXLUGVUVGPP-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.32
Rot. Bonds7

About methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate

methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate (PubChem CID 177244684) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate
PubChem CID177244684
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate
SMILESCOC(=O)c1cccc(CCCCn2cc(C(=O)N3CCOCC3)c3ncccc32)c1
InChIInChI=1S/C24H27N3O4/c1-30-24(29)19-8-4-7-18(16-19)6-2-3-11-27-17-20(22-21(27)9-5-10-25-22)23(28)26-12-14-31-15-13-26/h4-5,7-10,16-17H,2-3,6,11-15H2,1H3
InChIKeyCWZDXLUGVUVGPP-UHFFFAOYSA-N
XLogP3.32
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

morpholin-4-yl-[1-[3-(N-phenylanilino)propyl]pyrrolo[3,2-b]pyridin-3-yl]methanone
CID 177244772
[1-[4-(3-chlorophenyl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132747
[1-[4-[3-(1-hydroxyethyl)phenyl]butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132839
4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid
CID 178132818
[6-fluoro-1-(4-phenylbutyl)indol-3-yl]-morpholin-4-ylmethanone
CID 178132606
[1-[4-(1H-indol-5-yl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132538
[1-[[4-[4-(methoxymethyl)phenyl]cyclohexyl]methyl]pyrrolo[3,2-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 177244937
[1-(2-adamantylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 177244796
[1-[(4-cyclohexylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 177244844
N-[3-(morpholine-4-carbonyl)-1-(4-phenylbutyl)indol-7-yl]acetamide
CID 178132617
methyl 4-[4-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)indol-1-yl]butyl]benzoate
CID 178132652
[4-[4-[6-hydroxy-3-(morpholine-4-carbonyl)indol-1-yl]butyl]phenyl]-morpholin-4-ylmethanone
CID 178132612

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate?
The IUPAC name of methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate (CID 177244684) is methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate.
What is the SMILES notation for methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate?
The canonical SMILES for methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate is COC(=O)c1cccc(CCCCn2cc(C(=O)N3CCOCC3)c3ncccc32)c1.
What is the InChIKey of methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate?
The InChIKey is CWZDXLUGVUVGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-30-24(29)19-8-4-7-18(16-19)6-2-3-11-27-17-20(22-21(27)9-5-10-25-22)23(28)26-12-14-31-15-13-26/h4-5,7-10,16-17H,2-3,6,11-15H2,1H3.
What are the key properties of methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate?
methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate has a molecular weight of 421.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate is sourced from PubChem (CID 177244684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).