1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine

C32H37N3O2 — CID 70826107

IUPAC1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine
SMILESNc1c(-c2ccc(NCCCc3ccccc3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C32H37N3O2/c33-31-29-16-15-28(37-27-17-20-36-21-18-27)22-30(29)35(26-9-4-10-26)32(31)24-11-13-25(14-12-24)34-19-5-8-23-6-2-1-3-7-23/h1-3,6-7,11-16,22,26-27,34H,4-5,8-10,17-21,33H2
InChIKeyYUJMHDISPACBRE-UHFFFAOYSA-N
MW495.67 g/mol
LogP7.22
Rot. Bonds9

About 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine

1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine (PubChem CID 70826107) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine.

Molecular Properties

Compound Name1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine
PubChem CID70826107
Molecular FormulaC32H37N3O2
Molecular Weight495.67 g/mol
Exact Mass495.29
IUPAC Name1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine
SMILESNc1c(-c2ccc(NCCCc3ccccc3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12
InChIInChI=1S/C32H37N3O2/c33-31-29-16-15-28(37-27-17-20-36-21-18-27)22-30(29)35(26-9-4-10-26)32(31)24-11-13-25(14-12-24)34-19-5-8-23-6-2-1-3-7-23/h1-3,6-7,11-16,22,26-27,34H,4-5,8-10,17-21,33H2
InChIKeyYUJMHDISPACBRE-UHFFFAOYSA-N
XLogP7.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]benzene-1,4-diamine
CID 89039438
1-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 71177339
[(1R)-1-phenylethyl] N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 71177365
N-[4-[3-amino-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 89039373
1-(4-fluorophenyl)ethyl N-[4-[3-amino-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
CID 70826196
1-cyclobutyl-2-[4-(4-methoxyanilino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 59424960
4-[1-cyclobutyl-3-(4,5-dimethyl-1,3-oxazol-2-yl)-6-(oxan-4-yloxy)indol-2-yl]aniline
CID 89344833
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
1-cyclobutyl-2-[4-(methylsulfinamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carbonitrile
CID 143509305
1-[4-[3-acetyl-1-cyclobutyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]-3-cyclobutylurea
CID 59425514
N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 88923726

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine?
The IUPAC name of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine (CID 70826107) is 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine.
What is the SMILES notation for 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine?
The canonical SMILES for 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine is Nc1c(-c2ccc(NCCCc3ccccc3)cc2)n(C2CCC2)c2cc(OC3CCOCC3)ccc12.
What is the InChIKey of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine?
The InChIKey is YUJMHDISPACBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2/c33-31-29-16-15-28(37-27-17-20-36-21-18-27)22-30(29)35(26-9-4-10-26)32(31)24-11-13-25(14-12-24)34-19-5-8-23-6-2-1-3-7-23/h1-3,6-7,11-16,22,26-27,34H,4-5,8-10,17-21,33H2.
What are the key properties of 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine?
1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine has a molecular weight of 495.67 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-(oxan-4-yloxy)-2-[4-(3-phenylpropylamino)phenyl]indol-3-amine is sourced from PubChem (CID 70826107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).