6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride

C24H27ClN2O2 — CID 44522421

IUPAC6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride
SMILESCC(CCc1ccccc1)NCC(O)c1ccc2c3c(cccc13)C(=O)N2C.Cl
InChIInChI=1S/C24H26N2O2.ClH/c1-16(11-12-17-7-4-3-5-8-17)25-15-22(27)18-13-14-21-23-19(18)9-6-10-20(23)24(28)26(21)2;/h3-10,13-14,16,22,25,27H,11-12,15H2,1-2H3;1H
InChIKeyAKBJOBSBWYNIGL-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.50
Rot. Bonds7

About 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride

6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride (PubChem CID 44522421) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride.

Molecular Properties

Compound Name6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride
PubChem CID44522421
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride
SMILESCC(CCc1ccccc1)NCC(O)c1ccc2c3c(cccc13)C(=O)N2C.Cl
InChIInChI=1S/C24H26N2O2.ClH/c1-16(11-12-17-7-4-3-5-8-17)25-15-22(27)18-13-14-21-23-19(18)9-6-10-20(23)24(28)26(21)2;/h3-10,13-14,16,22,25,27H,11-12,15H2,1-2H3;1H
InChIKeyAKBJOBSBWYNIGL-UHFFFAOYSA-N
XLogP4.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride?
The IUPAC name of 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride (CID 44522421) is 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride.
What is the SMILES notation for 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride?
The canonical SMILES for 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride is CC(CCc1ccccc1)NCC(O)c1ccc2c3c(cccc13)C(=O)N2C.Cl.
What is the InChIKey of 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride?
The InChIKey is AKBJOBSBWYNIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2.ClH/c1-16(11-12-17-7-4-3-5-8-17)25-15-22(27)18-13-14-21-23-19(18)9-6-10-20(23)24(28)26(21)2;/h3-10,13-14,16,22,25,27H,11-12,15H2,1-2H3;1H.
What are the key properties of 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride?
6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]-1-methylbenzo[cd]indol-2-one;hydrochloride is sourced from PubChem (CID 44522421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).