5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide

C30H34N6O4 — CID 25060016

IUPAC5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)NCCN4CCOCC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C30H34N6O4/c1-35(2)29(37)24-16-20(8-9-26(24)34-30(38)31-10-11-36-12-14-40-15-13-36)21-17-23-25(19-33-28(23)32-18-21)22-6-4-5-7-27(22)39-3/h4-9,16-19H,10-15H2,1-3H3,(H,32,33)(H2,31,34,38)
InChIKeyWXFZHJYVXROYER-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.06
Rot. Bonds8

About 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide

5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide (PubChem CID 25060016) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide.

Molecular Properties

Compound Name5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide
PubChem CID25060016
Molecular FormulaC30H34N6O4
Molecular Weight542.64 g/mol
Exact Mass542.26
IUPAC Name5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)NCCN4CCOCC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C30H34N6O4/c1-35(2)29(37)24-16-20(8-9-26(24)34-30(38)31-10-11-36-12-14-40-15-13-36)21-17-23-25(19-33-28(23)32-18-21)22-6-4-5-7-27(22)39-3/h4-9,16-19H,10-15H2,1-3H3,(H,32,33)(H2,31,34,38)
InChIKeyWXFZHJYVXROYER-UHFFFAOYSA-N
XLogP4.06
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide?
The IUPAC name of 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide (CID 25060016) is 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide.
What is the SMILES notation for 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide?
The canonical SMILES for 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(NC(=O)NCCN4CCOCC4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide?
The InChIKey is WXFZHJYVXROYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-35(2)29(37)24-16-20(8-9-26(24)34-30(38)31-10-11-36-12-14-40-15-13-36)21-17-23-25(19-33-28(23)32-18-21)22-6-4-5-7-27(22)39-3/h4-9,16-19H,10-15H2,1-3H3,(H,32,33)(H2,31,34,38).
What are the key properties of 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide?
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide has a molecular weight of 542.64 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-morpholin-4-ylethylcarbamoylamino)benzamide is sourced from PubChem (CID 25060016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).