2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide

C37H43N5O3 — CID 177193616

IUPAC2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide
SMILESCCO.CCc1ccc(Cn2ccc3c(NC=O)cccc32)cc1.OCCNCc1nccc2c1ccn2Cc1ccccc1
InChIInChI=1S/C18H18N2O.C17H19N3O.C2H6O/c1-2-14-6-8-15(9-7-14)12-20-11-10-16-17(19-13-21)4-3-5-18(16)20;21-11-9-18-12-16-15-7-10-20(17(15)6-8-19-16)13-14-4-2-1-3-5-14;1-2-3/h3-11,13H,2,12H2,1H3,(H,19,21);1-8,10,18,21H,9,11-13H2;3H,2H2,1H3
InChIKeyLNGSDRUODLCFIF-UHFFFAOYSA-N
MW605.78 g/mol
LogP5.99
Rot. Bonds11

About 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide

2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide (PubChem CID 177193616) has the molecular formula C37H43N5O3 and a molecular weight of 605.78 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide.

Molecular Properties

Compound Name2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide
PubChem CID177193616
Molecular FormulaC37H43N5O3
Molecular Weight605.78 g/mol
Exact Mass605.34
IUPAC Name2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide
SMILESCCO.CCc1ccc(Cn2ccc3c(NC=O)cccc32)cc1.OCCNCc1nccc2c1ccn2Cc1ccccc1
InChIInChI=1S/C18H18N2O.C17H19N3O.C2H6O/c1-2-14-6-8-15(9-7-14)12-20-11-10-16-17(19-13-21)4-3-5-18(16)20;21-11-9-18-12-16-15-7-10-20(17(15)6-8-19-16)13-14-4-2-1-3-5-14;1-2-3/h3-11,13H,2,12H2,1H3,(H,19,21);1-8,10,18,21H,9,11-13H2;3H,2H2,1H3
InChIKeyLNGSDRUODLCFIF-UHFFFAOYSA-N
XLogP5.99
TPSA104.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylindol-4-yl)-3-hydroxypropanamide
CID 176845425
2-[[1-(pyridin-4-ylmethyl)indol-4-yl]methylamino]ethanol
CID 176845459
1-[(4-ethylphenyl)methyl]-4-fluoroindole
CID 82792470
2-[3-[(1-benzylindol-3-yl)methylamino]propylamino]ethanol
CID 124786070
1-benzyl-4-methylsulfanylpyrrolo[3,2-c]pyridine
CID 154386319
2-[[1-[(2-chlorophenyl)methyl]indol-4-yl]methylamino]ethanol
CID 176845640
2-(1-benzylindol-4-yl)oxy-N-(2-methoxy-3-pyridinyl)acetamide
CID 110204765
N-[2-[2-[2-[(1-benzylindol-4-yl)methylamino]ethoxy]ethoxy]ethyl]acetamide
CID 177193533
N-[(1-benzylindol-4-yl)methyl]-3-hydroxypropanamide
CID 176845405
3-[(1-benzylindol-3-yl)methylamino]propan-1-ol
CID 119027419
N-[(1-benzylindol-4-yl)methyl]-2-hydroxyacetamide
CID 176845587
1-benzylindole-4-carbohydrazide
CID 154701001

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide?
The IUPAC name of 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide (CID 177193616) is 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide.
What is the SMILES notation for 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide?
The canonical SMILES for 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide is CCO.CCc1ccc(Cn2ccc3c(NC=O)cccc32)cc1.OCCNCc1nccc2c1ccn2Cc1ccccc1.
What is the InChIKey of 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide?
The InChIKey is LNGSDRUODLCFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O.C17H19N3O.C2H6O/c1-2-14-6-8-15(9-7-14)12-20-11-10-16-17(19-13-21)4-3-5-18(16)20;21-11-9-18-12-16-15-7-10-20(17(15)6-8-19-16)13-14-4-2-1-3-5-14;1-2-3/h3-11,13H,2,12H2,1H3,(H,19,21);1-8,10,18,21H,9,11-13H2;3H,2H2,1H3.
What are the key properties of 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide?
2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide has a molecular weight of 605.78 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolo[3,2-c]pyridin-4-yl)methylamino]ethanol;ethanol;N-[1-[(4-ethylphenyl)methyl]indol-4-yl]formamide is sourced from PubChem (CID 177193616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).