[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate

C21H21N5O4 — CID 135955938

IUPAC[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(N)=O
InChIInChI=1S/C21H21N5O4/c1-11(2)14-9-15(17(27)10-18(14)30-20(22)28)19-23-24-21(29)26(19)13-4-5-16-12(8-13)6-7-25(16)3/h4-11,27H,1-3H3,(H2,22,28)(H,24,29)
InChIKeyUDFAKYWQSSOCBS-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.01
Rot. Bonds4

About [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate (PubChem CID 135955938) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate.

Molecular Properties

Compound Name[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
PubChem CID135955938
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(N)=O
InChIInChI=1S/C21H21N5O4/c1-11(2)14-9-15(17(27)10-18(14)30-20(22)28)19-23-24-21(29)26(19)13-4-5-16-12(8-13)6-7-25(16)3/h4-11,27H,1-3H3,(H2,22,28)(H,24,29)
InChIKeyUDFAKYWQSSOCBS-UHFFFAOYSA-N
XLogP3.01
TPSA128.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate?
The IUPAC name of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate (CID 135955938) is [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate.
What is the SMILES notation for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate?
The canonical SMILES for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(N)=O.
What is the InChIKey of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate?
The InChIKey is UDFAKYWQSSOCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-11(2)14-9-15(17(27)10-18(14)30-20(22)28)19-23-24-21(29)26(19)13-4-5-16-12(8-13)6-7-25(16)3/h4-11,27H,1-3H3,(H2,22,28)(H,24,29).
What are the key properties of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate?
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate has a molecular weight of 407.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate is sourced from PubChem (CID 135955938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).