benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate

C33H33N3O4 — CID 10392372

IUPACbenzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate
SMILESCOc1nc(CC(C)C)c(OCc2ccccc2)nc1Cc1cn(C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C33H33N3O4/c1-23(2)18-28-32(39-21-24-12-6-4-7-13-24)35-29(31(34-28)38-3)19-26-20-36(30-17-11-10-16-27(26)30)33(37)40-22-25-14-8-5-9-15-25/h4-17,20,23H,18-19,21-22H2,1-3H3
InChIKeyQLDODZKMNNYNQO-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.99
Rot. Bonds10

About benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate

benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate (PubChem CID 10392372) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate
PubChem CID10392372
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Namebenzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate
SMILESCOc1nc(CC(C)C)c(OCc2ccccc2)nc1Cc1cn(C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C33H33N3O4/c1-23(2)18-28-32(39-21-24-12-6-4-7-13-24)35-29(31(34-28)38-3)19-26-20-36(30-17-11-10-16-27(26)30)33(37)40-22-25-14-8-5-9-15-25/h4-17,20,23H,18-19,21-22H2,1-3H3
InChIKeyQLDODZKMNNYNQO-UHFFFAOYSA-N
XLogP6.99
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole
CID 57256783
3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-5-methyl-1H-indole
CID 57176993
6-[(1-acetylindol-3-yl)methyl]-5-methoxy-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)pyrazin-2-one
CID 139660543
[5-(2-methylpropyl)-6-phenylmethoxy-3-propan-2-ylpyrazin-2-yl]methanol
CID 150196401
[5-(2-methylpropyl)-6-phenylmethoxy-3-propan-2-yloxypyrazin-2-yl]methanol
CID 57145342
5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole
CID 57161878
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 10769498
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
amino 3-[(2R)-2-aminopropyl]indole-1-carboxylate
CID 57120614
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate?
The IUPAC name of benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate (CID 10392372) is benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate?
The canonical SMILES for benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate is COc1nc(CC(C)C)c(OCc2ccccc2)nc1Cc1cn(C(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate?
The InChIKey is QLDODZKMNNYNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-23(2)18-28-32(39-21-24-12-6-4-7-13-24)35-29(31(34-28)38-3)19-26-20-36(30-17-11-10-16-27(26)30)33(37)40-22-25-14-8-5-9-15-25/h4-17,20,23H,18-19,21-22H2,1-3H3.
What are the key properties of benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate?
benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 10392372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).