1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen

C29H44N4O2 — CID 143511125

IUPAC1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen
SMILESCC.[H]/N=C/c1c(-c2ccc(NC(=O)NC(CC)CC)cc2)n(C2CCC2)c2cc(OCC)ccc12.[H][H].[H][H]
InChIInChI=1S/C27H34N4O2.C2H6.2H2/c1-4-19(5-2)29-27(32)30-20-12-10-18(11-13-20)26-24(17-28)23-15-14-22(33-6-3)16-25(23)31(26)21-8-7-9-21;1-2;;/h10-17,19,21,28H,4-9H2,1-3H3,(H2,29,30,32);1-2H3;2*1H/b28-17+;;;
InChIKeyYEFFBCWUFLYEPZ-JXMDZZNUSA-N
MW480.70 g/mol
LogP8.26
Rot. Bonds9

About 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen

1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen (PubChem CID 143511125) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen
PubChem CID143511125
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen
SMILESCC.[H]/N=C/c1c(-c2ccc(NC(=O)NC(CC)CC)cc2)n(C2CCC2)c2cc(OCC)ccc12.[H][H].[H][H]
InChIInChI=1S/C27H34N4O2.C2H6.2H2/c1-4-19(5-2)29-27(32)30-20-12-10-18(11-13-20)26-24(17-28)23-15-14-22(33-6-3)16-25(23)31(26)21-8-7-9-21;1-2;;/h10-17,19,21,28H,4-9H2,1-3H3,(H2,29,30,32);1-2H3;2*1H/b28-17+;;;
InChIKeyYEFFBCWUFLYEPZ-JXMDZZNUSA-N
XLogP8.26
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-(ethoxyiminomethyl)indol-2-yl]phenyl]urea
CID 59425082
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(1-methoxypropan-2-yl)urea
CID 59425011
1-cyclobutyl-3-[4-(1-cyclobutyl-6-ethoxy-3-iodoindol-2-yl)phenyl]urea
CID 59425780
ethanimidoyl 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-ethoxyindole-3-carboximidate
CID 91436088
1-[4-(3-amino-1-cyclopentyl-6-ethoxyindol-2-yl)phenyl]-3-cyclopentylurea
CID 70844229
1-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-3-(2-hydroxypropyl)urea
CID 59425380
propan-2-yl N-[4-[1-cyclobutyl-6-ethoxy-3-(methoxyamino)indol-2-yl]phenyl]carbamate
CID 91350018
1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-fluoroindol-2-yl)phenyl]carbamate
CID 59426063
1-cyclopropylethyl N-[4-(1-cyclobutyl-6-ethoxy-3-ethylindol-2-yl)phenyl]carbamate
CID 71177421
1-methoxypropan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70844556
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen?
The IUPAC name of 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen (CID 143511125) is 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen.
What is the SMILES notation for 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen?
The canonical SMILES for 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen is CC.[H]/N=C/c1c(-c2ccc(NC(=O)NC(CC)CC)cc2)n(C2CCC2)c2cc(OCC)ccc12.[H][H].[H][H].
What is the InChIKey of 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen?
The InChIKey is YEFFBCWUFLYEPZ-JXMDZZNUSA-N. The full InChI is InChI=1S/C27H34N4O2.C2H6.2H2/c1-4-19(5-2)29-27(32)30-20-12-10-18(11-13-20)26-24(17-28)23-15-14-22(33-6-3)16-25(23)31(26)21-8-7-9-21;1-2;;/h10-17,19,21,28H,4-9H2,1-3H3,(H2,29,30,32);1-2H3;2*1H/b28-17+;;;.
What are the key properties of 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen?
1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen has a molecular weight of 480.70 g/mol, XLogP of 8.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyclobutyl-6-ethoxy-3-methanimidoylindol-2-yl)phenyl]-3-pentan-3-ylurea;ethane;molecular hydrogen is sourced from PubChem (CID 143511125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).