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

C27H27BrN6O5 — CID 67698152

IUPAC[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
SMILESO=C(O)OC1(CN(Cc2ccc3[nH]c(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)C(=O)OC2CC2)CCCC1
InChIInChI=1S/C27H27BrN6O5/c28-22-20-13-16(7-10-21(20)29-23(22)18-5-1-2-6-19(18)24-30-32-33-31-24)14-34(25(35)38-17-8-9-17)15-27(39-26(36)37)11-3-4-12-27/h1-2,5-7,10,13,17,29H,3-4,8-9,11-12,14-15H2,(H,36,37)(H,30,31,32,33)
InChIKeyDRGWBMZPDVFNNQ-UHFFFAOYSA-N
MW595.45 g/mol
LogP5.89
Rot. Bonds8

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

[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate (PubChem CID 67698152) has the molecular formula C27H27BrN6O5 and a molecular weight of 595.45 g/mol. Its IUPAC name is [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
PubChem CID67698152
Molecular FormulaC27H27BrN6O5
Molecular Weight595.45 g/mol
Exact Mass594.12
IUPAC Name[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
SMILESO=C(O)OC1(CN(Cc2ccc3[nH]c(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)C(=O)OC2CC2)CCCC1
InChIInChI=1S/C27H27BrN6O5/c28-22-20-13-16(7-10-21(20)29-23(22)18-5-1-2-6-19(18)24-30-32-33-31-24)14-34(25(35)38-17-8-9-17)15-27(39-26(36)37)11-3-4-12-27/h1-2,5-7,10,13,17,29H,3-4,8-9,11-12,14-15H2,(H,36,37)(H,30,31,32,33)
InChIKeyDRGWBMZPDVFNNQ-UHFFFAOYSA-N
XLogP5.89
TPSA146.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate
CID 67698198
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate
CID 67697383
[1-[[1-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]butan-2-yloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
CID 67697520
[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate
CID 67699345
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67697779
ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate
CID 67696931
2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid
CID 67941308
(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
CID 22859976
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid
CID 19960391
[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192

Frequently Asked Questions

What is the IUPAC name of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate?
The IUPAC name of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate (CID 67698152) is [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate.
What is the SMILES notation for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate?
The canonical SMILES for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate is O=C(O)OC1(CN(Cc2ccc3[nH]c(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)C(=O)OC2CC2)CCCC1.
What is the InChIKey of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate?
The InChIKey is DRGWBMZPDVFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6O5/c28-22-20-13-16(7-10-21(20)29-23(22)18-5-1-2-6-19(18)24-30-32-33-31-24)14-34(25(35)38-17-8-9-17)15-27(39-26(36)37)11-3-4-12-27/h1-2,5-7,10,13,17,29H,3-4,8-9,11-12,14-15H2,(H,36,37)(H,30,31,32,33).
What are the key properties of [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate?
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate has a molecular weight of 595.45 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate is sourced from PubChem (CID 67698152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).