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

C30H35N3O4 — CID 59425514

IUPAC1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
SMILESCC(=O)c1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C30H35N3O4/c1-19(34)28-26-13-12-25(37-24-14-16-36-17-15-24)18-27(26)33(23-6-3-7-23)29(28)20-8-10-22(11-9-20)32-30(35)31-21-4-2-5-21/h8-13,18,21,23-24H,2-7,14-17H2,1H3,(H2,31,32,35)
InChIKeyXMJLQLWGUHCRKS-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.47
Rot. Bonds7

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

1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea (PubChem CID 59425514) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
PubChem CID59425514
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
SMILESCC(=O)c1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C30H35N3O4/c1-19(34)28-26-13-12-25(37-24-14-16-36-17-15-24)18-27(26)33(23-6-3-7-23)29(28)20-8-10-22(11-9-20)32-30(35)31-21-4-2-5-21/h8-13,18,21,23-24H,2-7,14-17H2,1H3,(H2,31,32,35)
InChIKeyXMJLQLWGUHCRKS-UHFFFAOYSA-N
XLogP6.47
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425421
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(ethoxyiminomethyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
CID 59606464
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-cyclobutyl-3-[4-[1-cyclobutyl-3-(4-methyl-1H-pyrazol-5-yl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]urea
CID 59426086
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-cyclopropylethyl N-[4-[1-cyclobutyl-3-(cyclopropylcarbamoyl)-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 59426136
ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate
CID 91436088
1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea
CID 59425780
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
1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
CID 59426368
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea?
The IUPAC name of 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea (CID 59425514) is 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea is CC(=O)c1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.
What is the InChIKey of 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea?
The InChIKey is XMJLQLWGUHCRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-19(34)28-26-13-12-25(37-24-14-16-36-17-15-24)18-27(26)33(23-6-3-7-23)29(28)20-8-10-22(11-9-20)32-30(35)31-21-4-2-5-21/h8-13,18,21,23-24H,2-7,14-17H2,1H3,(H2,31,32,35).
What are the key properties of 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea?
1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea has a molecular weight of 501.63 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea is sourced from PubChem (CID 59425514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).