1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea

C26H30N4O3 — CID 59425011

IUPAC1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)COC)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C26H30N4O3/c1-4-33-21-12-13-22-23(15-27)25(30(24(22)14-21)20-6-5-7-20)18-8-10-19(11-9-18)29-26(31)28-17(2)16-32-3/h8-14,17,20H,4-7,16H2,1-3H3,(H2,28,29,31)
InChIKeyYMIGZEVTCPZATO-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.46
Rot. Bonds8

About 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea

1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea (PubChem CID 59425011) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
PubChem CID59425011
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
SMILESCCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)COC)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C26H30N4O3/c1-4-33-21-12-13-22-23(15-27)25(30(24(22)14-21)20-6-5-7-20)18-8-10-19(11-9-18)29-26(31)28-17(2)16-32-3/h8-14,17,20H,4-7,16H2,1-3H3,(H2,28,29,31)
InChIKeyYMIGZEVTCPZATO-UHFFFAOYSA-N
XLogP5.46
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamic acid
CID 59426144
methyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425022
1-[4-[6-[(Z)-4-amino-3-(methylamino)but-3-enoxy]-3-cyano-1-cyclobutylindol-2-yl]phenyl]-3-propan-2-ylurea
CID 143509758
1-[4-[3-cyano-1-cyclobutyl-6-[2-(1,3-oxazol-2-yl)ethoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
CID 59430625
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 59425775
1-[4-[3-cyano-1-cyclobutyl-6-(1H-imidazol-2-ylmethoxy)indol-2-yl]phenyl]-3-propan-2-ylurea
CID 59430480
1,1,1-trifluoropropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-ethoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425311
1-[4-[3-cyano-1-cyclobutyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]-3-propan-2-ylurea
CID 25052173
cyclopentyl N-[4-[3-cyano-1-cyclobutyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425395
1-[4-(3-cyano-1-cyclopropyl-6-ethoxyindol-2-yl)phenyl]-3-(oxan-4-yl)urea
CID 59426368
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]methanesulfonamide
CID 58694386

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea?
The IUPAC name of 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea (CID 59425011) is 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea.
What is the SMILES notation for 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea?
The canonical SMILES for 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea is CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(C)COC)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea?
The InChIKey is YMIGZEVTCPZATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-33-21-12-13-22-23(15-27)25(30(24(22)14-21)20-6-5-7-20)18-8-10-19(11-9-18)29-26(31)28-17(2)16-32-3/h8-14,17,20H,4-7,16H2,1-3H3,(H2,28,29,31).
What are the key properties of 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea?
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea has a molecular weight of 446.55 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea is sourced from PubChem (CID 59425011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).