N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C36H31N5O3 — CID 45272931

IUPACN,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5OCc5ccccc5)c4)c3c2)c1
InChIInChI=1S/C36H31N5O3/c1-41(2)35(42)27-14-8-12-25(18-27)28-20-30-31(22-38-34(30)37-21-28)26-13-9-15-29(19-26)39-36(43)40-32-16-6-7-17-33(32)44-23-24-10-4-3-5-11-24/h3-22H,23H2,1-2H3,(H,37,38)(H2,39,40,43)
InChIKeyAFKZEIRPJTZMPR-UHFFFAOYSA-N
MW581.68 g/mol
LogP7.82
Rot. Bonds8

About N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 45272931) has the molecular formula C36H31N5O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID45272931
Molecular FormulaC36H31N5O3
Molecular Weight581.68 g/mol
Exact Mass581.24
IUPAC NameN,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5OCc5ccccc5)c4)c3c2)c1
InChIInChI=1S/C36H31N5O3/c1-41(2)35(42)27-14-8-12-25(18-27)28-20-30-31(22-38-34(30)37-21-28)26-13-9-15-29(19-26)39-36(43)40-32-16-6-7-17-33(32)44-23-24-10-4-3-5-11-24/h3-22H,23H2,1-2H3,(H,37,38)(H2,39,40,43)
InChIKeyAFKZEIRPJTZMPR-UHFFFAOYSA-N
XLogP7.82
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 45272931) is N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5OCc5ccccc5)c4)c3c2)c1.
What is the InChIKey of N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is AFKZEIRPJTZMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O3/c1-41(2)35(42)27-14-8-12-25(18-27)28-20-30-31(22-38-34(30)37-21-28)26-13-9-15-29(19-26)39-36(43)40-32-16-6-7-17-33(32)44-23-24-10-4-3-5-11-24/h3-22H,23H2,1-2H3,(H,37,38)(H2,39,40,43).
What are the key properties of N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 581.68 g/mol, XLogP of 7.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-[3-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 45272931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).