1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine

C27H29N5O — CID 53378244

IUPAC1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C)cc2-n2nc3ccccc3n2)C1
InChIInChI=1S/C27H29N5O/c1-18-11-12-26(24(15-18)32-29-22-9-5-6-10-23(22)30-32)33-27-21-8-4-3-7-19(21)16-25(27)31-14-13-20(17-31)28-2/h3-12,15,20,25,27-28H,13-14,16-17H2,1-2H3/t20?,25-,27-/m1/s1
InChIKeyNKNZOKPWPFFHEH-YZPFRRHKSA-N
MW439.56 g/mol
LogP4.07
Rot. Bonds5

About 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine

1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine (PubChem CID 53378244) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine
PubChem CID53378244
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine
SMILESCNC1CCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C)cc2-n2nc3ccccc3n2)C1
InChIInChI=1S/C27H29N5O/c1-18-11-12-26(24(15-18)32-29-22-9-5-6-10-23(22)30-32)33-27-21-8-4-3-7-19(21)16-25(27)31-14-13-20(17-31)28-2/h3-12,15,20,25,27-28H,13-14,16-17H2,1-2H3/t20?,25-,27-/m1/s1
InChIKeyNKNZOKPWPFFHEH-YZPFRRHKSA-N
XLogP4.07
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine (CID 53378244) is 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine is CNC1CCN([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C)cc2-n2nc3ccccc3n2)C1.
What is the InChIKey of 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine?
The InChIKey is NKNZOKPWPFFHEH-YZPFRRHKSA-N. The full InChI is InChI=1S/C27H29N5O/c1-18-11-12-26(24(15-18)32-29-22-9-5-6-10-23(22)30-32)33-27-21-8-4-3-7-19(21)16-25(27)31-14-13-20(17-31)28-2/h3-12,15,20,25,27-28H,13-14,16-17H2,1-2H3/t20?,25-,27-/m1/s1.
What are the key properties of 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine?
1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine has a molecular weight of 439.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2,3-dihydro-1H-inden-2-yl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 53378244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).