benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C27H26N4O4 — CID 86300053

IUPACbenzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(C)(C)C(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)23(32)25(33)30-19-11-7-10-18(12-19)22-15-29-24-21(22)13-20(14-28-24)31-26(34)35-16-17-8-5-4-6-9-17/h4-15H,16H2,1-3H3,(H,28,29)(H,30,33)(H,31,34)
InChIKeyDKNNIIFDIBEKBN-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.53
Rot. Bonds6

About benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300053) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300053
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Namebenzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(C)(C)C(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)23(32)25(33)30-19-11-7-10-18(12-19)22-15-29-24-21(22)13-20(14-28-24)31-26(34)35-16-17-8-5-4-6-9-17/h4-15H,16H2,1-3H3,(H,28,29)(H,30,33)(H,31,34)
InChIKeyDKNNIIFDIBEKBN-UHFFFAOYSA-N
XLogP5.53
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300053) is benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CC(C)(C)C(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)c1.
What is the InChIKey of benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is DKNNIIFDIBEKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-27(2,3)23(32)25(33)30-19-11-7-10-18(12-19)22-15-29-24-21(22)13-20(14-28-24)31-26(34)35-16-17-8-5-4-6-9-17/h4-15H,16H2,1-3H3,(H,28,29)(H,30,33)(H,31,34).
What are the key properties of benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 470.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-[(3,3-dimethyl-2-oxobutanoyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).