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

C14H16N4O5 — CID 5288782

IUPAC[(2S,3S)-2,6-diamino-3-hydroxy-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)C[C@H](N)[C@@H]3O
InChIInChI=1S/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,20H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1
InChIKeyXNHZZRIKMUCTHU-QTTZVWFDSA-N
MW320.31 g/mol
LogP-0.93
Rot. Bonds2

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

[(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate (PubChem CID 5288782) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is [(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate.

Molecular Properties

Compound Name[(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate
PubChem CID5288782
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name[(2S,3S)-2,6-diamino-3-hydroxy-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)C[C@H](N)[C@@H]3O
InChIInChI=1S/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,20H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1
InChIKeyXNHZZRIKMUCTHU-QTTZVWFDSA-N
XLogP-0.93
TPSA163.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The IUPAC name of [(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate (CID 5288782) is [(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate.
What is the SMILES notation for [(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The canonical SMILES for [(2S,3S)-2,6-diamino-3-hydroxy-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)C[C@H](N)[C@@H]3O.
What is the InChIKey of [(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
The InChIKey is XNHZZRIKMUCTHU-QTTZVWFDSA-N. The full InChI is InChI=1S/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h6,12,20H,2-3,15-16H2,1H3,(H2,17,22)/t6-,12-/m0/s1.
What are the key properties of [(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate?
[(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate has a molecular weight of 320.31 g/mol, XLogP of -0.93, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2,6-diamino-3-hydroxy-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methyl carbamate is sourced from PubChem (CID 5288782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).