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

C27H27N5O3 — CID 86300493

IUPACbenzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1-c1c[nH]c2ncc(NC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C27H27N5O3/c1-32(2)14-8-13-25(33)31-24-12-7-6-11-21(24)23-17-29-26-22(23)15-20(16-28-26)30-27(34)35-18-19-9-4-3-5-10-19/h3-13,15-17H,14,18H2,1-2H3,(H,28,29)(H,30,34)(H,31,33)/b13-8+
InChIKeyTXBYZAWEPPTCQJ-MDWZMJQESA-N
MW469.55 g/mol
LogP5.03
Rot. Bonds8

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

benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300493) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300493
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Namebenzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCN(C)C/C=C/C(=O)Nc1ccccc1-c1c[nH]c2ncc(NC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C27H27N5O3/c1-32(2)14-8-13-25(33)31-24-12-7-6-11-21(24)23-17-29-26-22(23)15-20(16-28-26)30-27(34)35-18-19-9-4-3-5-10-19/h3-13,15-17H,14,18H2,1-2H3,(H,28,29)(H,30,34)(H,31,33)/b13-8+
InChIKeyTXBYZAWEPPTCQJ-MDWZMJQESA-N
XLogP5.03
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.03
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 benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300493) is benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CN(C)C/C=C/C(=O)Nc1ccccc1-c1c[nH]c2ncc(NC(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is TXBYZAWEPPTCQJ-MDWZMJQESA-N. The full InChI is InChI=1S/C27H27N5O3/c1-32(2)14-8-13-25(33)31-24-12-7-6-11-21(24)23-17-29-26-22(23)15-20(16-28-26)30-27(34)35-18-19-9-4-3-5-10-19/h3-13,15-17H,14,18H2,1-2H3,(H,28,29)(H,30,34)(H,31,33)/b13-8+.
What are the key properties of benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 469.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).