[(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C30H29N5O2 — CID 40852206

IUPAC[(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)COC(=O)c1c(N)n(-c2ccc3c(c2)c2ccccc2n3CC)c2nc3ccccc3nc12
InChIInChI=1S/C30H29N5O2/c1-4-18(3)17-37-30(36)26-27-29(33-23-12-8-7-11-22(23)32-27)35(28(26)31)19-14-15-25-21(16-19)20-10-6-9-13-24(20)34(25)5-2/h6-16,18H,4-5,17,31H2,1-3H3/t18-/m0/s1
InChIKeyXIMXQOJWPMUGOF-SFHVURJKSA-N
MW491.60 g/mol
LogP6.49
Rot. Bonds6

About [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

[(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 40852206) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID40852206
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name[(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCC[C@H](C)COC(=O)c1c(N)n(-c2ccc3c(c2)c2ccccc2n3CC)c2nc3ccccc3nc12
InChIInChI=1S/C30H29N5O2/c1-4-18(3)17-37-30(36)26-27-29(33-23-12-8-7-11-22(23)32-27)35(28(26)31)19-14-15-25-21(16-19)20-10-6-9-13-24(20)34(25)5-2/h6-16,18H,4-5,17,31H2,1-3H3/t18-/m0/s1
InChIKeyXIMXQOJWPMUGOF-SFHVURJKSA-N
XLogP6.49
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

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Related Compounds

2-methylbutyl 2-amino-1-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798420
2-methylbutyl 2-amino-1-(3-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3793532
2-methylbutyl 1-(4-acetylphenyl)-2-aminopyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3796161
[(2S)-2-methylbutyl] 2-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084902
[(2R)-2-methylbutyl] 2-amino-1-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7472331
[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084912
ethyl 2-amino-1-naphthalen-2-ylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 1180696
2-methylbutyl 2-amino-1-cyclohexylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3800608
[(2R)-butan-2-yl] 2-amino-1-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40517555
ethyl 2-amino-1-(3,5-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987442
butan-2-yl 2-amino-1-(3-ethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4233482
[(2R)-butan-2-yl] 2-amino-1-(3-ethoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 40955162

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 40852206) is [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CC[C@H](C)COC(=O)c1c(N)n(-c2ccc3c(c2)c2ccccc2n3CC)c2nc3ccccc3nc12.
What is the InChIKey of [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is XIMXQOJWPMUGOF-SFHVURJKSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-4-18(3)17-37-30(36)26-27-29(33-23-12-8-7-11-22(23)32-27)35(28(26)31)19-14-15-25-21(16-19)20-10-6-9-13-24(20)34(25)5-2/h6-16,18H,4-5,17,31H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
[(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 491.60 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 2-amino-1-(9-ethylcarbazol-3-yl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 40852206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).