propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C23H27N5O3 — CID 86300048

IUPACpropan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(C)OC(=O)Nc1cnc2[nH]cc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c2c1
InChIInChI=1S/C23H27N5O3/c1-15(2)31-23(30)27-18-12-19-20(14-25-22(19)24-13-18)16-7-5-8-17(11-16)26-21(29)9-6-10-28(3)4/h5-9,11-15H,10H2,1-4H3,(H,24,25)(H,26,29)(H,27,30)/b9-6+
InChIKeyHDAHPGCWFPMKBF-RMKNXTFCSA-N
MW421.50 g/mol
LogP4.24
Rot. Bonds7

About propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300048) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300048
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Namepropan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(C)OC(=O)Nc1cnc2[nH]cc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c2c1
InChIInChI=1S/C23H27N5O3/c1-15(2)31-23(30)27-18-12-19-20(14-25-22(19)24-13-18)16-7-5-8-17(11-16)26-21(29)9-6-10-28(3)4/h5-9,11-15H,10H2,1-4H3,(H,24,25)(H,26,29)(H,27,30)/b9-6+
InChIKeyHDAHPGCWFPMKBF-RMKNXTFCSA-N
XLogP4.24
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300048) is propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CC(C)OC(=O)Nc1cnc2[nH]cc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c2c1.
What is the InChIKey of propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is HDAHPGCWFPMKBF-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15(2)31-23(30)27-18-12-19-20(14-25-22(19)24-13-18)16-7-5-8-17(11-16)26-21(29)9-6-10-28(3)4/h5-9,11-15H,10H2,1-4H3,(H,24,25)(H,26,29)(H,27,30)/b9-6+.
What are the key properties of propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 421.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).