2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate

C25H26N6O3 — CID 510935

IUPAC2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate
SMILESCN(C)CCOC(=O)NCc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1
InChIInChI=1S/C25H26N6O3/c1-30(2)9-10-33-25(32)28-14-17-5-4-6-18(11-17)23-15-27-24(34-23)29-20-7-8-21-19(13-26)16-31(3)22(21)12-20/h4-8,11-12,15-16H,9-10,14H2,1-3H3,(H,27,29)(H,28,32)
InChIKeyATSRQHYDLDAPFT-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.24
Rot. Bonds8

About 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate

2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate (PubChem CID 510935) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate
PubChem CID510935
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate
SMILESCN(C)CCOC(=O)NCc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1
InChIInChI=1S/C25H26N6O3/c1-30(2)9-10-33-25(32)28-14-17-5-4-6-18(11-17)23-15-27-24(34-23)29-20-7-8-21-19(13-26)16-31(3)22(21)12-20/h4-8,11-12,15-16H,9-10,14H2,1-3H3,(H,27,29)(H,28,32)
InChIKeyATSRQHYDLDAPFT-UHFFFAOYSA-N
XLogP4.24
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate (CID 510935) is 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate is CN(C)CCOC(=O)NCc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is ATSRQHYDLDAPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-30(2)9-10-33-25(32)28-14-17-5-4-6-18(11-17)23-15-27-24(34-23)29-20-7-8-21-19(13-26)16-31(3)22(21)12-20/h4-8,11-12,15-16H,9-10,14H2,1-3H3,(H,27,29)(H,28,32).
What are the key properties of 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate?
2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[[3-[2-[(3-cyano-1-methylindol-6-yl)amino]-1,3-oxazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 510935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).