(2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate

C14H16N4O4 — CID 4210

IUPAC(2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
SMILESCC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)CC(N)C3
InChIInChI=1S/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h6H,2-4,15-16H2,1H3,(H2,17,21)
InChIKeySMCLMIIQNWUTHU-UHFFFAOYSA-N
MW304.31 g/mol
LogP-0.42
Rot. Bonds2

About (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate

(2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate (PubChem CID 4210) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate.

Molecular Properties

Compound Name(2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
PubChem CID4210
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name(2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
SMILESCC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)CC(N)C3
InChIInChI=1S/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h6H,2-4,15-16H2,1H3,(H2,17,21)
InChIKeySMCLMIIQNWUTHU-UHFFFAOYSA-N
XLogP-0.42
TPSA143.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate?
The IUPAC name of (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate (CID 4210) is (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate.
What is the SMILES notation for (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate?
The canonical SMILES for (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate is CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)CC(N)C3.
What is the InChIKey of (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate?
The InChIKey is SMCLMIIQNWUTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h6H,2-4,15-16H2,1H3,(H2,17,21).
What are the key properties of (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate?
(2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate has a molecular weight of 304.31 g/mol, XLogP of -0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate is sourced from PubChem (CID 4210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).