1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol

C21H27N3O — CID 58533603

IUPAC1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol
SMILESCc1cc(N)ccc1NCCc1c[nH]c2c(C(O)C(C)C)cccc12
InChIInChI=1S/C21H27N3O/c1-13(2)21(25)18-6-4-5-17-15(12-24-20(17)18)9-10-23-19-8-7-16(22)11-14(19)3/h4-8,11-13,21,23-25H,9-10,22H2,1-3H3
InChIKeyBIEWHSGUHZUUDO-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.40
Rot. Bonds6

About 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol

1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol (PubChem CID 58533603) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol
PubChem CID58533603
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol
SMILESCc1cc(N)ccc1NCCc1c[nH]c2c(C(O)C(C)C)cccc12
InChIInChI=1S/C21H27N3O/c1-13(2)21(25)18-6-4-5-17-15(12-24-20(17)18)9-10-23-19-8-7-16(22)11-14(19)3/h4-8,11-13,21,23-25H,9-10,22H2,1-3H3
InChIKeyBIEWHSGUHZUUDO-UHFFFAOYSA-N
XLogP4.40
TPSA74.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol (CID 58533603) is 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol is Cc1cc(N)ccc1NCCc1c[nH]c2c(C(O)C(C)C)cccc12.
What is the InChIKey of 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol?
The InChIKey is BIEWHSGUHZUUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-13(2)21(25)18-6-4-5-17-15(12-24-20(17)18)9-10-23-19-8-7-16(22)11-14(19)3/h4-8,11-13,21,23-25H,9-10,22H2,1-3H3.
What are the key properties of 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol?
1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol has a molecular weight of 337.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-amino-2-methylanilino)ethyl]-1H-indol-7-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 58533603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).