9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane

C76H112N12O9 — CID 158552756

IUPAC9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane
SMILESC.C.C.CCO.CCOC(=O)CC(/C=C/CCCCc1ccc2c(n1)N(C(C)=O)CC2)c1cnc(C)nc1.CCOC(=O)CC(CCCCCCc1ccc2c(n1)N(C(C)=O)CC2)c1cnc(C)nc1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCC3)CC(=O)O)cn1
InChIInChI=1S/C25H34N4O3.C25H32N4O3.C21H28N4O2.C2H6O.3CH4/c2*1-4-32-24(31)15-21(22-16-26-18(2)27-17-22)9-7-5-6-8-10-23-12-11-20-13-14-29(19(3)30)25(20)28-23;1-15-23-13-18(14-24-15)17(12-20(26)27)6-4-2-3-5-7-19-9-8-16-10-11-22-21(16)25-19;1-2-3;;;/h11-12,16-17,21H,4-10,13-15H2,1-3H3;7,9,11-12,16-17,21H,4-6,8,10,13-15H2,1-3H3;8-9,13-14,17H,2-7,10-12H2,1H3,(H,22,25)(H,26,27);3H,2H2,1H3;3*1H4/b;9-7+;;;;;
InChIKeyHPXRGDPKTUTRKU-CIHBSRHPSA-N
MW1337.81 g/mol
LogP14.22
Rot. Bonds31

About 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane

9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane (PubChem CID 158552756) has the molecular formula C76H112N12O9 and a molecular weight of 1337.81 g/mol. Its IUPAC name is 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane.

Molecular Properties

Compound Name9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane
PubChem CID158552756
Molecular FormulaC76H112N12O9
Molecular Weight1337.81 g/mol
Exact Mass1336.87
IUPAC Name9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane
SMILESC.C.C.CCO.CCOC(=O)CC(/C=C/CCCCc1ccc2c(n1)N(C(C)=O)CC2)c1cnc(C)nc1.CCOC(=O)CC(CCCCCCc1ccc2c(n1)N(C(C)=O)CC2)c1cnc(C)nc1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCC3)CC(=O)O)cn1
InChIInChI=1S/C25H34N4O3.C25H32N4O3.C21H28N4O2.C2H6O.3CH4/c2*1-4-32-24(31)15-21(22-16-26-18(2)27-17-22)9-7-5-6-8-10-23-12-11-20-13-14-29(19(3)30)25(20)28-23;1-15-23-13-18(14-24-15)17(12-20(26)27)6-4-2-3-5-7-19-9-8-16-10-11-22-21(16)25-19;1-2-3;;;/h11-12,16-17,21H,4-10,13-15H2,1-3H3;7,9,11-12,16-17,21H,4-6,8,10,13-15H2,1-3H3;8-9,13-14,17H,2-7,10-12H2,1H3,(H,22,25)(H,26,27);3H,2H2,1H3;3*1H4/b;9-7+;;;;;
InChIKeyHPXRGDPKTUTRKU-CIHBSRHPSA-N
XLogP14.22
TPSA278.79 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.81
LogP ≤ 514.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane with MolForge

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Related Compounds

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chloroform;1-dimethoxyphosphoryl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-one;dioxomanganese;ethyl (E)-3-furo[2,3-b]pyridin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;furo[2,3-b]pyridine-5-carbaldehyde;furo[2,3-b]pyridin-5-ylmethanol;(E)-1-furo[2,3-b]pyridin-5-yl-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-one;3-furo[2,3-b]pyridin-5-yl-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
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CID 139433419

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane?
The IUPAC name of 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane (CID 158552756) is 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane.
What is the SMILES notation for 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane?
The canonical SMILES for 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane is C.C.C.CCO.CCOC(=O)CC(/C=C/CCCCc1ccc2c(n1)N(C(C)=O)CC2)c1cnc(C)nc1.CCOC(=O)CC(CCCCCCc1ccc2c(n1)N(C(C)=O)CC2)c1cnc(C)nc1.Cc1ncc(C(CCCCCCc2ccc3c(n2)NCC3)CC(=O)O)cn1.
What is the InChIKey of 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane?
The InChIKey is HPXRGDPKTUTRKU-CIHBSRHPSA-N. The full InChI is InChI=1S/C25H34N4O3.C25H32N4O3.C21H28N4O2.C2H6O.3CH4/c2*1-4-32-24(31)15-21(22-16-26-18(2)27-17-22)9-7-5-6-8-10-23-12-11-20-13-14-29(19(3)30)25(20)28-23;1-15-23-13-18(14-24-15)17(12-20(26)27)6-4-2-3-5-7-19-9-8-16-10-11-22-21(16)25-19;1-2-3;;;/h11-12,16-17,21H,4-10,13-15H2,1-3H3;7,9,11-12,16-17,21H,4-6,8,10,13-15H2,1-3H3;8-9,13-14,17H,2-7,10-12H2,1H3,(H,22,25)(H,26,27);3H,2H2,1H3;3*1H4/b;9-7+;;;;;.
What are the key properties of 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane?
9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane has a molecular weight of 1337.81 g/mol, XLogP of 14.22, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid;ethanol;ethyl 9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)nonanoate;ethyl (E)-9-(1-acetyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)-3-(2-methylpyrimidin-5-yl)non-4-enoate;methane is sourced from PubChem (CID 158552756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).