[1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate

C27H29BrN6O5 — CID 67697520

IUPAC[1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
SMILESCCC(Cc1ccc2[nH]c(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)OC(=O)NCC1(OC(=O)O)CCCC1
InChIInChI=1S/C27H29BrN6O5/c1-2-17(38-25(35)29-15-27(39-26(36)37)11-5-6-12-27)13-16-9-10-21-20(14-16)22(28)23(30-21)18-7-3-4-8-19(18)24-31-33-34-32-24/h3-4,7-10,14,17,30H,2,5-6,11-13,15H2,1H3,(H,29,35)(H,36,37)(H,31,32,33,34)
InChIKeyXFUZHOKLFWCRPA-UHFFFAOYSA-N
MW597.47 g/mol
LogP5.83
Rot. Bonds9

About [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate

[1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate (PubChem CID 67697520) has the molecular formula C27H29BrN6O5 and a molecular weight of 597.47 g/mol. Its IUPAC name is [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
PubChem CID67697520
Molecular FormulaC27H29BrN6O5
Molecular Weight597.47 g/mol
Exact Mass596.14
IUPAC Name[1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
SMILESCCC(Cc1ccc2[nH]c(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)OC(=O)NCC1(OC(=O)O)CCCC1
InChIInChI=1S/C27H29BrN6O5/c1-2-17(38-25(35)29-15-27(39-26(36)37)11-5-6-12-27)13-16-9-10-21-20(14-16)22(28)23(30-21)18-7-3-4-8-19(18)24-31-33-34-32-24/h3-4,7-10,14,17,30H,2,5-6,11-13,15H2,1H3,(H,29,35)(H,36,37)(H,31,32,33,34)
InChIKeyXFUZHOKLFWCRPA-UHFFFAOYSA-N
XLogP5.83
TPSA155.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.47
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate?
The IUPAC name of [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate (CID 67697520) is [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate.
What is the SMILES notation for [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate?
The canonical SMILES for [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate is CCC(Cc1ccc2[nH]c(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)OC(=O)NCC1(OC(=O)O)CCCC1.
What is the InChIKey of [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate?
The InChIKey is XFUZHOKLFWCRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN6O5/c1-2-17(38-25(35)29-15-27(39-26(36)37)11-5-6-12-27)13-16-9-10-21-20(14-16)22(28)23(30-21)18-7-3-4-8-19(18)24-31-33-34-32-24/h3-4,7-10,14,17,30H,2,5-6,11-13,15H2,1H3,(H,29,35)(H,36,37)(H,31,32,33,34).
What are the key properties of [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate?
[1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate has a molecular weight of 597.47 g/mol, XLogP of 5.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate is sourced from PubChem (CID 67697520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).