formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate

C26H31N5O4 — CID 135308352

IUPACformyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate
SMILESCCCCc1cn(CCNC(=O)/C=C/CN(C)C)c2cc(-c3cc(C(=O)OC=O)ccn3)ncc12
InChIInChI=1S/C26H31N5O4/c1-4-5-7-20-17-31(13-11-28-25(33)8-6-12-30(2)3)24-15-23(29-16-21(20)24)22-14-19(9-10-27-22)26(34)35-18-32/h6,8-10,14-18H,4-5,7,11-13H2,1-3H3,(H,28,33)/b8-6+
InChIKeyOZIFGATXWKMTOB-SOFGYWHQSA-N
MW477.57 g/mol
LogP2.99
Rot. Bonds12

About formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate

formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate (PubChem CID 135308352) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameformyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate
PubChem CID135308352
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nameformyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate
SMILESCCCCc1cn(CCNC(=O)/C=C/CN(C)C)c2cc(-c3cc(C(=O)OC=O)ccn3)ncc12
InChIInChI=1S/C26H31N5O4/c1-4-5-7-20-17-31(13-11-28-25(33)8-6-12-30(2)3)24-15-23(29-16-21(20)24)22-14-19(9-10-27-22)26(34)35-18-32/h6,8-10,14-18H,4-5,7,11-13H2,1-3H3,(H,28,33)/b8-6+
InChIKeyOZIFGATXWKMTOB-SOFGYWHQSA-N
XLogP2.99
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate?
The IUPAC name of formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate (CID 135308352) is formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate.
What is the SMILES notation for formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate?
The canonical SMILES for formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate is CCCCc1cn(CCNC(=O)/C=C/CN(C)C)c2cc(-c3cc(C(=O)OC=O)ccn3)ncc12.
What is the InChIKey of formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate?
The InChIKey is OZIFGATXWKMTOB-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-4-5-7-20-17-31(13-11-28-25(33)8-6-12-30(2)3)24-15-23(29-16-21(20)24)22-14-19(9-10-27-22)26(34)35-18-32/h6,8-10,14-18H,4-5,7,11-13H2,1-3H3,(H,28,33)/b8-6+.
What are the key properties of formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate?
formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-[3-butyl-1-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]pyrrolo[3,2-c]pyridin-6-yl]pyridine-4-carboxylate is sourced from PubChem (CID 135308352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).