methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate

C28H31N5O4 — CID 145492368

IUPACmethyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate
SMILESCNC(C)CCNC(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1NC(=O)OC
InChIInChI=1S/C28H31N5O4/c1-17(29-2)11-12-30-27(34)22-13-18(9-10-24(22)33-28(35)37-4)19-14-21-23(16-32-26(21)31-15-19)20-7-5-6-8-25(20)36-3/h5-10,13-17,29H,11-12H2,1-4H3,(H,30,34)(H,31,32)(H,33,35)
InChIKeyCJWPJWWFJNXGJI-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.81
Rot. Bonds9

About methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate

methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate (PubChem CID 145492368) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate
PubChem CID145492368
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Namemethyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate
SMILESCNC(C)CCNC(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1NC(=O)OC
InChIInChI=1S/C28H31N5O4/c1-17(29-2)11-12-30-27(34)22-13-18(9-10-24(22)33-28(35)37-4)19-14-21-23(16-32-26(21)31-15-19)20-7-5-6-8-25(20)36-3/h5-10,13-17,29H,11-12H2,1-4H3,(H,30,34)(H,31,32)(H,33,35)
InChIKeyCJWPJWWFJNXGJI-UHFFFAOYSA-N
XLogP4.81
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate (CID 145492368) is methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate is CNC(C)CCNC(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1NC(=O)OC.
What is the InChIKey of methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate?
The InChIKey is CJWPJWWFJNXGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-17(29-2)11-12-30-27(34)22-13-18(9-10-24(22)33-28(35)37-4)19-14-21-23(16-32-26(21)31-15-19)20-7-5-6-8-25(20)36-3/h5-10,13-17,29H,11-12H2,1-4H3,(H,30,34)(H,31,32)(H,33,35).
What are the key properties of methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate?
methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate has a molecular weight of 501.59 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[3-(methylamino)butylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 145492368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).