[2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol

C37H40N6O2 — CID 59609018

IUPAC[2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol
SMILESCCCCC1=Nc2c(nc(CO)c(-c3ccccc3)c2C)C1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
InChIInChI=1S/C37H40N6O2/c1-5-7-17-32-31(36-35(38-32)24(3)34(33(23-44)39-36)28-13-9-8-10-14-28)22-26-18-20-27(21-19-26)29-15-11-12-16-30(29)37-40-41-42-43(37)25(4)45-6-2/h8-16,18-21,25,31,44H,5-7,17,22-23H2,1-4H3
InChIKeySXGBCINCPJFTRV-UHFFFAOYSA-N
MW600.77 g/mol
LogP8.03
Rot. Bonds12

About [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol

[2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol (PubChem CID 59609018) has the molecular formula C37H40N6O2 and a molecular weight of 600.77 g/mol. Its IUPAC name is [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol
PubChem CID59609018
Molecular FormulaC37H40N6O2
Molecular Weight600.77 g/mol
Exact Mass600.32
IUPAC Name[2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol
SMILESCCCCC1=Nc2c(nc(CO)c(-c3ccccc3)c2C)C1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1
InChIInChI=1S/C37H40N6O2/c1-5-7-17-32-31(36-35(38-32)24(3)34(33(23-44)39-36)28-13-9-8-10-14-28)22-26-18-20-27(21-19-26)29-15-11-12-16-30(29)37-40-41-42-43(37)25(4)45-6-2/h8-16,18-21,25,31,44H,5-7,17,22-23H2,1-4H3
InChIKeySXGBCINCPJFTRV-UHFFFAOYSA-N
XLogP8.03
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol with MolForge

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Related Compounds

(6-bromo-1-oxidopyridin-1-ium-2-yl)-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]methanone
CID 22914907
6-bromo-2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-5-(fluoromethyl)imidazo[4,5-b]pyridine
CID 87433845
[5-[2-butyl-5-chloro-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-6-formyl-1-oxidopyridin-1-ium-2-yl]methyl-diethyl-hydroxyazanium
CID 54206893
(2-butyl-7-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-5-yl)methanol
CID 22100351
2-butyl-5-chloro-3-[[4-[2-[2-[(1S)-1-ethoxyethyl]tetrazol-5-yl]phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 95162353
methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
5-[bromo-(4-phenylphenyl)methyl]-1-(1-ethoxyethyl)tetrazole
CID 54104786
2-ethoxy-N-[2-(1-propan-2-yltetrazol-5-yl)phenyl]propanamide
CID 75503548
ethyl 2-butyl-5-(1-hydroxyethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19036150
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 16639207
benzyl N-benzyl-N-[3-[5-butyl-3-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4H-triazol-3-ium-2-yl]propyl]carbamate
CID 19939369
1-benzyl-5-[2-[4-[(2-butyl-4-chloro-5-methoxyimidazol-1-yl)methyl]phenyl]phenyl]tetrazole;ethane
CID 160540081

Frequently Asked Questions

What is the IUPAC name of [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol?
The IUPAC name of [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol (CID 59609018) is [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol.
What is the SMILES notation for [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol?
The canonical SMILES for [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol is CCCCC1=Nc2c(nc(CO)c(-c3ccccc3)c2C)C1Cc1ccc(-c2ccccc2-c2nnnn2C(C)OCC)cc1.
What is the InChIKey of [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol?
The InChIKey is SXGBCINCPJFTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O2/c1-5-7-17-32-31(36-35(38-32)24(3)34(33(23-44)39-36)28-13-9-8-10-14-28)22-26-18-20-27(21-19-26)29-15-11-12-16-30(29)37-40-41-42-43(37)25(4)45-6-2/h8-16,18-21,25,31,44H,5-7,17,22-23H2,1-4H3.
What are the key properties of [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol?
[2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol has a molecular weight of 600.77 g/mol, XLogP of 8.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-3-[[4-[2-[1-(1-ethoxyethyl)tetrazol-5-yl]phenyl]phenyl]methyl]-7-methyl-6-phenyl-3H-pyrrolo[3,2-b]pyridin-5-yl]methanol is sourced from PubChem (CID 59609018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).