4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine

C18H21ClN2O — CID 118461713

IUPAC4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine
SMILESCC(C)(Cn1ccc2cc(Cl)ccc21)OC1C=CC(N)=CC1
InChIInChI=1S/C18H21ClN2O/c1-18(2,22-16-6-4-15(20)5-7-16)12-21-10-9-13-11-14(19)3-8-17(13)21/h3-6,8-11,16H,7,12,20H2,1-2H3
InChIKeyJTHNKXHOYIRTPF-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.26
Rot. Bonds4

About 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine

4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine (PubChem CID 118461713) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine
PubChem CID118461713
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine
SMILESCC(C)(Cn1ccc2cc(Cl)ccc21)OC1C=CC(N)=CC1
InChIInChI=1S/C18H21ClN2O/c1-18(2,22-16-6-4-15(20)5-7-16)12-21-10-9-13-11-14(19)3-8-17(13)21/h3-6,8-11,16H,7,12,20H2,1-2H3
InChIKeyJTHNKXHOYIRTPF-UHFFFAOYSA-N
XLogP4.26
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine (CID 118461713) is 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine is CC(C)(Cn1ccc2cc(Cl)ccc21)OC1C=CC(N)=CC1.
What is the InChIKey of 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine?
The InChIKey is JTHNKXHOYIRTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-18(2,22-16-6-4-15(20)5-7-16)12-21-10-9-13-11-14(19)3-8-17(13)21/h3-6,8-11,16H,7,12,20H2,1-2H3.
What are the key properties of 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine?
4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine has a molecular weight of 316.83 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 118461713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).