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

C27H27N5O3 — CID 86299903

IUPACbenzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1
InChIInChI=1S/C27H27N5O3/c1-32(2)13-7-12-25(33)30-21-11-6-10-20(14-21)24-17-29-26-23(24)15-22(16-28-26)31-27(34)35-18-19-8-4-3-5-9-19/h3-12,14-17H,13,18H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)/b12-7+
InChIKeyZAMQHDUXGBKSCS-KPKJPENVSA-N
MW469.55 g/mol
LogP5.03
Rot. Bonds8

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

benzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86299903) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is benzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86299903
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Namebenzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1
InChIInChI=1S/C27H27N5O3/c1-32(2)13-7-12-25(33)30-21-11-6-10-20(14-21)24-17-29-26-23(24)15-22(16-28-26)31-27(34)35-18-19-8-4-3-5-9-19/h3-12,14-17H,13,18H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)/b12-7+
InChIKeyZAMQHDUXGBKSCS-KPKJPENVSA-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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Related Compounds

Jak3-IN-6
CID 89629876
N-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 23625458
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
N-[3-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 145990496
[(1S)-1-(4-fluorophenyl)ethyl] N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]carbamate
CID 122485162
ethyl 4-[3-(but-2-ynoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599413
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599598
Ethyl-4-(3-{[2-(fluoromethyl)acryloyl]amino}phenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629992
ethyl-4-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630042
ethyl 4-(3-(N-methylacrylamido)phenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 91928604
ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
CID 44528980

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86299903) is benzyl 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 benzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-[3-[[(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)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1.
What is the InChIKey of benzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is ZAMQHDUXGBKSCS-KPKJPENVSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-32(2)13-7-12-25(33)30-21-11-6-10-20(14-21)24-17-29-26-23(24)15-22(16-28-26)31-27(34)35-18-19-8-4-3-5-9-19/h3-12,14-17H,13,18H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)/b12-7+.
What are the key properties of benzyl N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl 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 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-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86299903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).