cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol

C71H94BrN9O14 — CID 157429010

IUPACcyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol
SMILESC1=CCC=C1.CCOC(=O)c1cc2c(c[n+]1[O-])c(C)cn2CCCCO.CCOC(=O)c1cc2c(ccn2CCCCO)cn1.CCOC(=O)c1cc2c(cn1)c(Br)cn2CCCCO.CCOC(=O)c1cc2c(cn1)c(C)cn2CCCCO.OCCCCn1cccc1
InChIInChI=1S/C15H20N2O4.C15H20N2O3.C14H17BrN2O3.C14H18N2O3.C8H13NO.C5H6/c1-3-21-15(19)14-8-13-12(10-17(14)20)11(2)9-16(13)6-4-5-7-18;1-3-20-15(19)13-8-14-12(9-16-13)11(2)10-17(14)6-4-5-7-18;1-2-20-14(19)12-7-13-10(8-16-12)11(15)9-17(13)5-3-4-6-18;1-2-19-14(18)12-9-13-11(10-15-12)5-7-16(13)6-3-4-8-17;10-8-4-3-7-9-5-1-2-6-9;1-2-4-5-3-1/h8-10,18H,3-7H2,1-2H3;8-10,18H,3-7H2,1-2H3;7-9,18H,2-6H2,1H3;5,7,9-10,17H,2-4,6,8H2,1H3;1-2,5-6,10H,3-4,7-8H2;1-4H,5H2
InChIKeyBQHOTIWLZBHVCV-UHFFFAOYSA-N
MW1377.49 g/mol
LogP11.32
Rot. Bonds28

About cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol

cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol (PubChem CID 157429010) has the molecular formula C71H94BrN9O14 and a molecular weight of 1377.49 g/mol. Its IUPAC name is cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol.

Molecular Properties

Compound Namecyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol
PubChem CID157429010
Molecular FormulaC71H94BrN9O14
Molecular Weight1377.49 g/mol
Exact Mass1375.61
IUPAC Namecyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol
SMILESC1=CCC=C1.CCOC(=O)c1cc2c(c[n+]1[O-])c(C)cn2CCCCO.CCOC(=O)c1cc2c(ccn2CCCCO)cn1.CCOC(=O)c1cc2c(cn1)c(Br)cn2CCCCO.CCOC(=O)c1cc2c(cn1)c(C)cn2CCCCO.OCCCCn1cccc1
InChIInChI=1S/C15H20N2O4.C15H20N2O3.C14H17BrN2O3.C14H18N2O3.C8H13NO.C5H6/c1-3-21-15(19)14-8-13-12(10-17(14)20)11(2)9-16(13)6-4-5-7-18;1-3-20-15(19)13-8-14-12(9-16-13)11(2)10-17(14)6-4-5-7-18;1-2-20-14(19)12-7-13-10(8-16-12)11(15)9-17(13)5-3-4-6-18;1-2-19-14(18)12-9-13-11(10-15-12)5-7-16(13)6-3-4-8-17;10-8-4-3-7-9-5-1-2-6-9;1-2-4-5-3-1/h8-10,18H,3-7H2,1-2H3;8-10,18H,3-7H2,1-2H3;7-9,18H,2-6H2,1H3;5,7,9-10,17H,2-4,6,8H2,1H3;1-2,5-6,10H,3-4,7-8H2;1-4H,5H2
InChIKeyBQHOTIWLZBHVCV-UHFFFAOYSA-N
XLogP11.32
TPSA296.61 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.49
LogP ≤ 511.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol with MolForge

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Related Compounds

tert-butyl 3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;tert-butyl 5H-cyclopenta[c]pyridine-3-carboxylate;tert-butyl 1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-chloro-1-(3-methoxypropyl)pyrrolo[3,2-c]pyridine-6-carboxylic acid;hydrochloride
CID 159987035
ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 3-ethenyl-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 3-ethyl-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;3-ethyl-1-(4-hydroxybutyl)-N-methoxy-N-methylpyrrolo[3,2-c]pyridine-6-carboxamide;1-[3-ethyl-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridin-6-yl]ethanone
CID 160249464
Cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 4-chloro-1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol
CID 161483083
4-chloro-1-(4-hydroxybutyl)-N-methoxy-N,3-dimethylpyrrolo[3,2-c]pyridine-6-carboxamide;1-[4-chloro-1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridin-6-yl]ethanone;ethyl 4-chloro-1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;1-[1-(4-hydroxybutyl)-3,4-dimethylpyrrolo[3,2-c]pyridin-6-yl]ethanone
CID 161958636

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol?
The IUPAC name of cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol (CID 157429010) is cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol.
What is the SMILES notation for cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol?
The canonical SMILES for cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol is C1=CCC=C1.CCOC(=O)c1cc2c(c[n+]1[O-])c(C)cn2CCCCO.CCOC(=O)c1cc2c(ccn2CCCCO)cn1.CCOC(=O)c1cc2c(cn1)c(Br)cn2CCCCO.CCOC(=O)c1cc2c(cn1)c(C)cn2CCCCO.OCCCCn1cccc1.
What is the InChIKey of cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol?
The InChIKey is BQHOTIWLZBHVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C15H20N2O3.C14H17BrN2O3.C14H18N2O3.C8H13NO.C5H6/c1-3-21-15(19)14-8-13-12(10-17(14)20)11(2)9-16(13)6-4-5-7-18;1-3-20-15(19)13-8-14-12(9-16-13)11(2)10-17(14)6-4-5-7-18;1-2-20-14(19)12-7-13-10(8-16-12)11(15)9-17(13)5-3-4-6-18;1-2-19-14(18)12-9-13-11(10-15-12)5-7-16(13)6-3-4-8-17;10-8-4-3-7-9-5-1-2-6-9;1-2-4-5-3-1/h8-10,18H,3-7H2,1-2H3;8-10,18H,3-7H2,1-2H3;7-9,18H,2-6H2,1H3;5,7,9-10,17H,2-4,6,8H2,1H3;1-2,5-6,10H,3-4,7-8H2;1-4H,5H2.
What are the key properties of cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol?
cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol has a molecular weight of 1377.49 g/mol, XLogP of 11.32, 28 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;ethyl 3-bromo-1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methyl-5-oxidopyrrolo[3,2-c]pyridin-5-ium-6-carboxylate;ethyl 1-(4-hydroxybutyl)-3-methylpyrrolo[3,2-c]pyridine-6-carboxylate;ethyl 1-(4-hydroxybutyl)pyrrolo[3,2-c]pyridine-6-carboxylate;4-pyrrol-1-ylbutan-1-ol is sourced from PubChem (CID 157429010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).