4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine

C29H32N4O2 — CID 89039438

IUPAC4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(-c3c(N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1
InChIInChI=1S/C29H32N4O2/c30-20-6-10-22(11-7-20)32-21-8-4-19(5-9-21)29-28(31)26-13-12-25(35-24-14-16-34-17-15-24)18-27(26)33(29)23-2-1-3-23/h4-13,18,23-24,32H,1-3,14-17,30-31H2
InChIKeyRATYXJUJDMVDEA-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.50
Rot. Bonds6

About 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine

4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine (PubChem CID 89039438) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine
PubChem CID89039438
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(-c3c(N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1
InChIInChI=1S/C29H32N4O2/c30-20-6-10-22(11-7-20)32-21-8-4-19(5-9-21)29-28(31)26-13-12-25(35-24-14-16-34-17-15-24)18-27(26)33(29)23-2-1-3-23/h4-13,18,23-24,32H,1-3,14-17,30-31H2
InChIKeyRATYXJUJDMVDEA-UHFFFAOYSA-N
XLogP6.50
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]anilino]phenyl]ethanone
CID 70825711
1-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 71177339
N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 89039373
1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine
CID 70826107
1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59424960
[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 71177365
4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline
CID 89344833
1-cyclobutyl-2-[4-(4-methoxy-3-methylanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59426150
1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 70826196
oxolan-3-yl N-[4-(3-amino-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70805428
1-cyclobutylethyl N-[4-[3-amino-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
CID 70826222
1-[4-[3-chloro-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425421

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine (CID 89039438) is 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine is Nc1ccc(Nc2ccc(-c3c(N)c4ccc(OC5CCOCC5)cc4n3C3CCC3)cc2)cc1.
What is the InChIKey of 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine?
The InChIKey is RATYXJUJDMVDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c30-20-6-10-22(11-7-20)32-21-8-4-19(5-9-21)29-28(31)26-13-12-25(35-24-14-16-34-17-15-24)18-27(26)33(29)23-2-1-3-23/h4-13,18,23-24,32H,1-3,14-17,30-31H2.
What are the key properties of 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine?
4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine has a molecular weight of 468.60 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 89039438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).