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

C35H29N5O3 — CID 45272932

IUPACN,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Oc6ccccc6)c5)c4)c3c2)c1
InChIInChI=1S/C35H29N5O3/c1-40(2)34(41)25-11-6-9-23(17-25)26-19-31-32(22-37-33(31)36-21-26)24-10-7-12-27(18-24)38-35(42)39-28-13-8-16-30(20-28)43-29-14-4-3-5-15-29/h3-22H,1-2H3,(H,36,37)(H2,38,39,42)
InChIKeyGSJTVZQBMSRLKT-UHFFFAOYSA-N
MW567.65 g/mol
LogP8.03
Rot. Bonds7

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

N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 45272932) has the molecular formula C35H29N5O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID45272932
Molecular FormulaC35H29N5O3
Molecular Weight567.65 g/mol
Exact Mass567.23
IUPAC NameN,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Oc6ccccc6)c5)c4)c3c2)c1
InChIInChI=1S/C35H29N5O3/c1-40(2)34(41)25-11-6-9-23(17-25)26-19-31-32(22-37-33(31)36-21-26)24-10-7-12-27(18-24)38-35(42)39-28-13-8-16-30(20-28)43-29-14-4-3-5-15-29/h3-22H,1-2H3,(H,36,37)(H2,38,39,42)
InChIKeyGSJTVZQBMSRLKT-UHFFFAOYSA-N
XLogP8.03
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 58.03
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-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 45272932) is N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cccc(Oc6ccccc6)c5)c4)c3c2)c1.
What is the InChIKey of N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is GSJTVZQBMSRLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O3/c1-40(2)34(41)25-11-6-9-23(17-25)26-19-31-32(22-37-33(31)36-21-26)24-10-7-12-27(18-24)38-35(42)39-28-13-8-16-30(20-28)43-29-14-4-3-5-15-29/h3-22H,1-2H3,(H,36,37)(H2,38,39,42).
What are the key properties of N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
N,N-dimethyl-3-[3-[3-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 567.65 g/mol, XLogP of 8.03, 7 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-[(3-phenoxyphenyl)carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 45272932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).