2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

C27H20ClN5O2 — CID 139017395

IUPAC2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
SMILESCOc1cccc(CCn2c(NC(=O)c3ccccc3Cl)c(C#N)c3nc4ccccc4nc32)c1
InChIInChI=1S/C27H20ClN5O2/c1-35-18-8-6-7-17(15-18)13-14-33-25(32-27(34)19-9-2-3-10-21(19)28)20(16-29)24-26(33)31-23-12-5-4-11-22(23)30-24/h2-12,15H,13-14H2,1H3,(H,32,34)
InChIKeyRPJPITZDEDIGHI-UHFFFAOYSA-N
MW481.94 g/mol
LogP5.61
Rot. Bonds6

About 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide (PubChem CID 139017395) has the molecular formula C27H20ClN5O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
PubChem CID139017395
Molecular FormulaC27H20ClN5O2
Molecular Weight481.94 g/mol
Exact Mass481.13
IUPAC Name2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
SMILESCOc1cccc(CCn2c(NC(=O)c3ccccc3Cl)c(C#N)c3nc4ccccc4nc32)c1
InChIInChI=1S/C27H20ClN5O2/c1-35-18-8-6-7-17(15-18)13-14-33-25(32-27(34)19-9-2-3-10-21(19)28)20(16-29)24-26(33)31-23-12-5-4-11-22(23)30-24/h2-12,15H,13-14H2,1H3,(H,32,34)
InChIKeyRPJPITZDEDIGHI-UHFFFAOYSA-N
XLogP5.61
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide (CID 139017395) is 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide is COc1cccc(CCn2c(NC(=O)c3ccccc3Cl)c(C#N)c3nc4ccccc4nc32)c1.
What is the InChIKey of 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The InChIKey is RPJPITZDEDIGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O2/c1-35-18-8-6-7-17(15-18)13-14-33-25(32-27(34)19-9-2-3-10-21(19)28)20(16-29)24-26(33)31-23-12-5-4-11-22(23)30-24/h2-12,15H,13-14H2,1H3,(H,32,34).
What are the key properties of 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide has a molecular weight of 481.94 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-1-[2-(3-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide is sourced from PubChem (CID 139017395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).