N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid

C50H62N10O7 — CID 159454734

IUPACN,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid
SMILESCCN(CC)C(=O)CCc1cnc2[nH]ccc2c1.CCNCC.COC(=O)/C=C/c1cnc2[nH]ccc2c1.COC(=O)CCc1cnc2[nH]ccc2c1.O=C(O)CCc1cnc2[nH]ccc2c1
InChIInChI=1S/C14H19N3O.C11H12N2O2.C11H10N2O2.C10H10N2O2.C4H11N/c1-3-17(4-2)13(18)6-5-11-9-12-7-8-15-14(12)16-10-11;2*1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8;13-9(14)2-1-7-5-8-3-4-11-10(8)12-6-7;1-3-5-4-2/h7-10H,3-6H2,1-2H3,(H,15,16);4-7H,2-3H2,1H3,(H,12,13);2-7H,1H3,(H,12,13);3-6H,1-2H2,(H,11,12)(H,13,14);5H,3-4H2,1-2H3/b;;3-2+;;
InChIKeyLTVBMIBAPBBNBI-GGMKUFPDSA-N
MW915.11 g/mol
LogP7.98
Rot. Bonds15

About N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid

N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid (PubChem CID 159454734) has the molecular formula C50H62N10O7 and a molecular weight of 915.11 g/mol. Its IUPAC name is N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid.

Molecular Properties

Compound NameN,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid
PubChem CID159454734
Molecular FormulaC50H62N10O7
Molecular Weight915.11 g/mol
Exact Mass914.48
IUPAC NameN,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid
SMILESCCN(CC)C(=O)CCc1cnc2[nH]ccc2c1.CCNCC.COC(=O)/C=C/c1cnc2[nH]ccc2c1.COC(=O)CCc1cnc2[nH]ccc2c1.O=C(O)CCc1cnc2[nH]ccc2c1
InChIInChI=1S/C14H19N3O.C11H12N2O2.C11H10N2O2.C10H10N2O2.C4H11N/c1-3-17(4-2)13(18)6-5-11-9-12-7-8-15-14(12)16-10-11;2*1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8;13-9(14)2-1-7-5-8-3-4-11-10(8)12-6-7;1-3-5-4-2/h7-10H,3-6H2,1-2H3,(H,15,16);4-7H,2-3H2,1H3,(H,12,13);2-7H,1H3,(H,12,13);3-6H,1-2H2,(H,11,12)(H,13,14);5H,3-4H2,1-2H3/b;;3-2+;;
InChIKeyLTVBMIBAPBBNBI-GGMKUFPDSA-N
XLogP7.98
TPSA236.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 57.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
CID 142462928
dimethyl 2-[pyridin-3-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]propanedioate;bis(N-methyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide);2-[pyridin-3-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]propanedioic acid;3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1H-pyrrolo[2,3-b]pyridine
CID 157457865
17,20-Dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione;4,17,20-trioxa-12,14,23,25-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione
CID 157965053
(4-ethylpiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;N-ethyl-N-propyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]methanone;molecular hydrogen
CID 158351153
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
2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride
CID 158906000
dimethyl 2-[pyridin-3-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]propanedioate;N-methyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide;N-methyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;2-[pyridin-3-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]propanedioic acid;3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;1H-pyrrolo[2,3-b]pyridine
CID 159257285
diethyl 2-[(4-fluorophenyl)methylidene]propanedioate;diethyl 2-[(4-fluorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]propanedioate;ethyl 3-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate;3-(4-fluorophenyl)-N-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine;3-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-ol;1H-pyrrolo[2,3-b]pyridine
CID 159904892
2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanoic acid;hydrochloride
CID 160062729
acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione
CID 160647727
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 160858345
2-oxa-7-azaspiro[4.4]nonane;2-oxa-7-azaspiro[4.4]nonan-7-yl-[6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone;6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxylic acid
CID 162002224

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid?
The IUPAC name of N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid (CID 159454734) is N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid.
What is the SMILES notation for N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid?
The canonical SMILES for N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid is CCN(CC)C(=O)CCc1cnc2[nH]ccc2c1.CCNCC.COC(=O)/C=C/c1cnc2[nH]ccc2c1.COC(=O)CCc1cnc2[nH]ccc2c1.O=C(O)CCc1cnc2[nH]ccc2c1.
What is the InChIKey of N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid?
The InChIKey is LTVBMIBAPBBNBI-GGMKUFPDSA-N. The full InChI is InChI=1S/C14H19N3O.C11H12N2O2.C11H10N2O2.C10H10N2O2.C4H11N/c1-3-17(4-2)13(18)6-5-11-9-12-7-8-15-14(12)16-10-11;2*1-15-10(14)3-2-8-6-9-4-5-12-11(9)13-7-8;13-9(14)2-1-7-5-8-3-4-11-10(8)12-6-7;1-3-5-4-2/h7-10H,3-6H2,1-2H3,(H,15,16);4-7H,2-3H2,1H3,(H,12,13);2-7H,1H3,(H,12,13);3-6H,1-2H2,(H,11,12)(H,13,14);5H,3-4H2,1-2H3/b;;3-2+;;.
What are the key properties of N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid?
N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid has a molecular weight of 915.11 g/mol, XLogP of 7.98, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanamide;N-ethylethanamine;methyl 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate;methyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate;3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid is sourced from PubChem (CID 159454734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).