3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid

C38H40N6O3 — CID 159940693

IUPAC3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
SMILESCC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.CC/C=C/C(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12
InChIInChI=1S/C19H19N3O.C14H13N3.C5H8O2/c1-3-4-8-18(23)22-16-7-5-6-14(9-16)15-10-17-13(2)11-20-19(17)21-12-15;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-2-3-4-5(6)7/h4-12H,3H2,1-2H3,(H,20,21)(H,22,23);2-8H,15H2,1H3,(H,16,17);3-4H,2H2,1H3,(H,6,7)/b8-4+;;4-3+
InChIKeyOAVJUHMSSRUPPT-ZHOMXKGYSA-N
MW628.78 g/mol
LogP8.60
Rot. Bonds7

About 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid

3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid (PubChem CID 159940693) has the molecular formula C38H40N6O3 and a molecular weight of 628.78 g/mol. Its IUPAC name is 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid.

Molecular Properties

Compound Name3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
PubChem CID159940693
Molecular FormulaC38H40N6O3
Molecular Weight628.78 g/mol
Exact Mass628.32
IUPAC Name3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid
SMILESCC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.CC/C=C/C(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12
InChIInChI=1S/C19H19N3O.C14H13N3.C5H8O2/c1-3-4-8-18(23)22-16-7-5-6-14(9-16)15-10-17-13(2)11-20-19(17)21-12-15;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-2-3-4-5(6)7/h4-12H,3H2,1-2H3,(H,20,21)(H,22,23);2-8H,15H2,1H3,(H,16,17);3-4H,2H2,1H3,(H,6,7)/b8-4+;;4-3+
InChIKeyOAVJUHMSSRUPPT-ZHOMXKGYSA-N
XLogP8.60
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 58.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]prop-2-enamide
CID 69990516
N-[3-[4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 137639118
N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
1-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-3-phenylurea
CID 51000778
1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 51001177
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 60154832
N-methyl-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60156001
1-phenyl-3-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986352
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
CID 134145833
N-[5-[5-cyano-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 146401436
5-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-propan-2-ylpyridin-2-one
CID 168197405
2-methyl-N-{3-[5-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl}prop-2-enamide
CID 89629892

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?
The IUPAC name of 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid (CID 159940693) is 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid.
What is the SMILES notation for 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?
The canonical SMILES for 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid is CC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.CC/C=C/C(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12.
What is the InChIKey of 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?
The InChIKey is OAVJUHMSSRUPPT-ZHOMXKGYSA-N. The full InChI is InChI=1S/C19H19N3O.C14H13N3.C5H8O2/c1-3-4-8-18(23)22-16-7-5-6-14(9-16)15-10-17-13(2)11-20-19(17)21-12-15;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-2-3-4-5(6)7/h4-12H,3H2,1-2H3,(H,20,21)(H,22,23);2-8H,15H2,1H3,(H,16,17);3-4H,2H2,1H3,(H,6,7)/b8-4+;;4-3+.
What are the key properties of 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid?
3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid has a molecular weight of 628.78 g/mol, XLogP of 8.60, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;(E)-N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]pent-2-enamide;(E)-pent-2-enoic acid is sourced from PubChem (CID 159940693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).