tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate

C27H31N5O6 — CID 135971819

IUPACtert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C(=O)CCNC(=O)OC(C)(C)C)c2)c(O)cc1O
InChIInChI=1S/C27H31N5O6/c1-15(2)18-13-19(22(34)14-21(18)33)24-29-30-25(36)32(24)17-6-7-20-16(12-17)9-11-31(20)23(35)8-10-28-26(37)38-27(3,4)5/h6-7,9,11-15,33-34H,8,10H2,1-5H3,(H,28,37)(H,30,36)
InChIKeyBOLFIBYBVONREA-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate (PubChem CID 135971819) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate
PubChem CID135971819
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Nametert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C(=O)CCNC(=O)OC(C)(C)C)c2)c(O)cc1O
InChIInChI=1S/C27H31N5O6/c1-15(2)18-13-19(22(34)14-21(18)33)24-29-30-25(36)32(24)17-6-7-20-16(12-17)9-11-31(20)23(35)8-10-28-26(37)38-27(3,4)5/h6-7,9,11-15,33-34H,8,10H2,1-5H3,(H,28,37)(H,30,36)
InChIKeyBOLFIBYBVONREA-UHFFFAOYSA-N
XLogP4.27
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate (CID 135971819) is tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C(=O)CCNC(=O)OC(C)(C)C)c2)c(O)cc1O.
What is the InChIKey of tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate?
The InChIKey is BOLFIBYBVONREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-15(2)18-13-19(22(34)14-21(18)33)24-29-30-25(36)32(24)17-6-7-20-16(12-17)9-11-31(20)23(35)8-10-28-26(37)38-27(3,4)5/h6-7,9,11-15,33-34H,8,10H2,1-5H3,(H,28,37)(H,30,36).
What are the key properties of tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate has a molecular weight of 521.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 135971819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).