1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile

C29H34N4O3 — CID 59426138

IUPAC1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile
SMILESCCOc1ccc2c(C#N)c(-c3ccc(C(=O)N4CCN(CCOC)CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C29H34N4O3/c1-3-36-24-11-12-25-26(20-30)28(33(27(25)19-24)23-5-4-6-23)21-7-9-22(10-8-21)29(34)32-15-13-31(14-16-32)17-18-35-2/h7-12,19,23H,3-6,13-18H2,1-2H3
InChIKeyOQHYHHWBMXQMFE-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.71
Rot. Bonds8

About 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile

1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile (PubChem CID 59426138) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile
PubChem CID59426138
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile
SMILESCCOc1ccc2c(C#N)c(-c3ccc(C(=O)N4CCN(CCOC)CC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C29H34N4O3/c1-3-36-24-11-12-25-26(20-30)28(33(27(25)19-24)23-5-4-6-23)21-7-9-22(10-8-21)29(34)32-15-13-31(14-16-32)17-18-35-2/h7-12,19,23H,3-6,13-18H2,1-2H3
InChIKeyOQHYHHWBMXQMFE-UHFFFAOYSA-N
XLogP4.71
TPSA70.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclobutyl-6-ethoxy-2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]indole-3-carbonitrile
CID 59425953
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
1-cyclobutyl-6-(2-methoxyethoxy)-2-phenylindole-3-carbonitrile
CID 91127779
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 59425775
[4-(3-amino-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-morpholin-4-ylmethanone
CID 71176585
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]cyclopropanesulfonamide
CID 25051841
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
N-[4-[3-cyano-1-cyclobutyl-6-(pyrrolidine-1-carbonyl)indol-2-yl]phenyl]propane-1-sulfonamide
CID 59424983
N-[4-[3-cyano-1-cyclobutyl-6-(morpholine-4-carbonyl)indol-2-yl]phenyl]ethanesulfonamide
CID 59425807
1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425311

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile (CID 59426138) is 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile is CCOc1ccc2c(C#N)c(-c3ccc(C(=O)N4CCN(CCOC)CC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile?
The InChIKey is OQHYHHWBMXQMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-3-36-24-11-12-25-26(20-30)28(33(27(25)19-24)23-5-4-6-23)21-7-9-22(10-8-21)29(34)32-15-13-31(14-16-32)17-18-35-2/h7-12,19,23H,3-6,13-18H2,1-2H3.
What are the key properties of 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile?
1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile has a molecular weight of 486.62 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-ethoxy-2-[4-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]indole-3-carbonitrile is sourced from PubChem (CID 59426138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).