3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne

C47H58N6O2 — CID 143171883

IUPAC3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne
SMILESC#CC.C/C=C\C=N\CCNC(=O)C(CCCCCn1cc(-c2cccc(O)c2)c2cccnc21)C1CCCC1.C=CC(=C)c1cn(CC)c2ncccc12
InChIInChI=1S/C31H40N4O2.C13H14N2.C3H4/c1-2-3-17-32-19-20-34-31(37)27(24-11-6-7-12-24)15-5-4-8-21-35-23-29(25-13-9-14-26(36)22-25)28-16-10-18-33-30(28)35;1-4-10(3)12-9-15(5-2)13-11(12)7-6-8-14-13;1-3-2/h2-3,9-10,13-14,16-18,22-24,27,36H,4-8,11-12,15,19-21H2,1H3,(H,34,37);4,6-9H,1,3,5H2,2H3;1H,2H3/b3-2-,32-17+;;
InChIKeyRAGHJHPMKPUYBU-AQHIFJJESA-N
MW739.02 g/mol
LogP10.43
Rot. Bonds16

About 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne

3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne (PubChem CID 143171883) has the molecular formula C47H58N6O2 and a molecular weight of 739.02 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne
PubChem CID143171883
Molecular FormulaC47H58N6O2
Molecular Weight739.02 g/mol
Exact Mass738.46
IUPAC Name3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne
SMILESC#CC.C/C=C\C=N\CCNC(=O)C(CCCCCn1cc(-c2cccc(O)c2)c2cccnc21)C1CCCC1.C=CC(=C)c1cn(CC)c2ncccc12
InChIInChI=1S/C31H40N4O2.C13H14N2.C3H4/c1-2-3-17-32-19-20-34-31(37)27(24-11-6-7-12-24)15-5-4-8-21-35-23-29(25-13-9-14-26(36)22-25)28-16-10-18-33-30(28)35;1-4-10(3)12-9-15(5-2)13-11(12)7-6-8-14-13;1-3-2/h2-3,9-10,13-14,16-18,22-24,27,36H,4-8,11-12,15,19-21H2,1H3,(H,34,37);4,6-9H,1,3,5H2,2H3;1H,2H3/b3-2-,32-17+;;
InChIKeyRAGHJHPMKPUYBU-AQHIFJJESA-N
XLogP10.43
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.02
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne?
The IUPAC name of 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne (CID 143171883) is 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne?
The canonical SMILES for 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne is C#CC.C/C=C\C=N\CCNC(=O)C(CCCCCn1cc(-c2cccc(O)c2)c2cccnc21)C1CCCC1.C=CC(=C)c1cn(CC)c2ncccc12.
What is the InChIKey of 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne?
The InChIKey is RAGHJHPMKPUYBU-AQHIFJJESA-N. The full InChI is InChI=1S/C31H40N4O2.C13H14N2.C3H4/c1-2-3-17-32-19-20-34-31(37)27(24-11-6-7-12-24)15-5-4-8-21-35-23-29(25-13-9-14-26(36)22-25)28-16-10-18-33-30(28)35;1-4-10(3)12-9-15(5-2)13-11(12)7-6-8-14-13;1-3-2/h2-3,9-10,13-14,16-18,22-24,27,36H,4-8,11-12,15,19-21H2,1H3,(H,34,37);4,6-9H,1,3,5H2,2H3;1H,2H3/b3-2-,32-17+;;.
What are the key properties of 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne?
3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne has a molecular weight of 739.02 g/mol, XLogP of 10.43, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-1-ethylpyrrolo[2,3-b]pyridine;N-[2-[[(Z)-but-2-enylidene]amino]ethyl]-2-cyclopentyl-7-[3-(3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]heptanamide;prop-1-yne is sourced from PubChem (CID 143171883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).