1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea

C25H28IN3O2 — CID 59425780

IUPAC1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea
SMILESCCOc1ccc2c(I)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C25H28IN3O2/c1-2-31-20-13-14-21-22(15-20)29(19-7-4-8-19)24(23(21)26)16-9-11-18(12-10-16)28-25(30)27-17-5-3-6-17/h9-15,17,19H,2-8H2,1H3,(H2,27,28,30)
InChIKeyMDFISYWCOBKBSF-UHFFFAOYSA-N
MW529.42 g/mol
LogP6.71
Rot. Bonds6

About 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea

1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea (PubChem CID 59425780) has the molecular formula C25H28IN3O2 and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea
PubChem CID59425780
Molecular FormulaC25H28IN3O2
Molecular Weight529.42 g/mol
Exact Mass529.12
IUPAC Name1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea
SMILESCCOc1ccc2c(I)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C25H28IN3O2/c1-2-31-20-13-14-21-22(15-20)29(19-7-4-8-19)24(23(21)26)16-9-11-18(12-10-16)28-25(30)27-17-5-3-6-17/h9-15,17,19H,2-8H2,1H3,(H2,27,28,30)
InChIKeyMDFISYWCOBKBSF-UHFFFAOYSA-N
XLogP6.71
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-amino-1-cyclopentyl-6-ethoxyindol-2-yl)phenyl]-3-cyclopentylurea
CID 70844229
1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea
CID 59425082
ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate
CID 91436088
1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-4,5-dihydro-1H-pyrazol-3-yl)indol-2-yl]phenyl]urea
CID 70844101
1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(4-methyl-1H-pyrazol-5-yl)indol-2-yl]phenyl]urea
CID 59426317
1-cyclobutyl-3-[4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-ethoxyindol-2-yl]phenyl]urea
CID 59430547
1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
CID 59426368
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
CID 59425514
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
1-[4-[3-amino-1-cyclobutyl-6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]indol-2-yl]phenyl]-3-cyclobutylurea
CID 70859284
propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-(methoxyamino)indol-2-yl]phenyl]carbamate
CID 91350018

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea (CID 59425780) is 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea is CCOc1ccc2c(I)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea?
The InChIKey is MDFISYWCOBKBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN3O2/c1-2-31-20-13-14-21-22(15-20)29(19-7-4-8-19)24(23(21)26)16-9-11-18(12-10-16)28-25(30)27-17-5-3-6-17/h9-15,17,19H,2-8H2,1H3,(H2,27,28,30).
What are the key properties of 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea?
1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea has a molecular weight of 529.42 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea is sourced from PubChem (CID 59425780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).