1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea

C28H32ClN3O3 — CID 59425421

IUPAC1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
SMILESO=C(Nc1ccc(-c2c(Cl)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C28H32ClN3O3/c29-26-24-12-11-23(35-22-13-15-34-16-14-22)17-25(24)32(21-5-2-6-21)27(26)18-7-9-20(10-8-18)31-28(33)30-19-3-1-4-19/h7-12,17,19,21-22H,1-6,13-16H2,(H2,30,31,33)
InChIKeyHZHRSVGPASFABV-UHFFFAOYSA-N
MW494.04 g/mol
LogP6.92
Rot. Bonds6

About 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea

1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea (PubChem CID 59425421) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
PubChem CID59425421
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
SMILESO=C(Nc1ccc(-c2c(Cl)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C28H32ClN3O3/c29-26-24-12-11-23(35-22-13-15-34-16-14-22)17-25(24)32(21-5-2-6-21)27(26)18-7-9-20(10-8-18)31-28(33)30-19-3-1-4-19/h7-12,17,19,21-22H,1-6,13-16H2,(H2,30,31,33)
InChIKeyHZHRSVGPASFABV-UHFFFAOYSA-N
XLogP6.92
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 71177339
1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425514
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
CID 59606464
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
CID 59426155
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
CID 59426086
1-cyclopropylethyl N-[4-[1-cyclobutyl-3-(cyclopropylcarbamoyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59426136
N-[1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindol-3-yl]cyclopropanecarboxamide;N-[1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indol-3-yl]cyclopropanecarboxamide;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(dimethylamino)-6-ethoxyindol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(dimethylamino)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-nitro-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
CID 162126888
1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea
CID 59425780
1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea;1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-N-cyclopropyl-6-ethoxyindole-3-carboxamide;1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-N-cyclopropyl-N-methyl-6-(oxan-4-yloxy)indole-3-carboxamide;1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-N-cyclopropyl-6-(oxan-4-yloxy)indole-3-carboxamide;1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-ethylsulfonylindol-2-yl)phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-ethylsulfonyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
CID 159195762
1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
CID 59426368
2,4-dimethylpentan-3-yl N-[4-[3-cyano-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59425190
1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-N-cyclopropyl-6-ethoxyindole-3-carboxamide;1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-N-cyclopropyl-6-(oxan-4-yloxy)indole-3-carboxamide;1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboxylic acid;1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(difluoromethyl)-6-ethoxyindol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-(difluoromethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-3-formyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea;1-cyclobutyl-3-[4-[1-cyclobutyl-6-(oxan-4-yloxy)-3-(trifluoromethyl)indol-2-yl]phenyl]urea
CID 159505397

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea?
The IUPAC name of 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea (CID 59425421) is 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea is O=C(Nc1ccc(-c2c(Cl)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1.
What is the InChIKey of 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea?
The InChIKey is HZHRSVGPASFABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c29-26-24-12-11-23(35-22-13-15-34-16-14-22)17-25(24)32(21-5-2-6-21)27(26)18-7-9-20(10-8-18)31-28(33)30-19-3-1-4-19/h7-12,17,19,21-22H,1-6,13-16H2,(H2,30,31,33).
What are the key properties of 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea?
1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea has a molecular weight of 494.04 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea is sourced from PubChem (CID 59425421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).