(3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

C22H27N3O — CID 56903051

IUPAC(3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(Cc2ccc3ccn(Cc4ccccc4)c3c2)C[C@@H]1O
InChIInChI=1S/C22H27N3O/c1-23(2)21-15-24(16-22(21)26)13-18-8-9-19-10-11-25(20(19)12-18)14-17-6-4-3-5-7-17/h3-12,21-22,26H,13-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyLZRXGLVEWYUMED-VXKWHMMOSA-N
MW349.48 g/mol
LogP2.80
Rot. Bonds5

About (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol

(3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol (PubChem CID 56903051) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
PubChem CID56903051
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol
SMILESCN(C)[C@H]1CN(Cc2ccc3ccn(Cc4ccccc4)c3c2)C[C@@H]1O
InChIInChI=1S/C22H27N3O/c1-23(2)21-15-24(16-22(21)26)13-18-8-9-19-10-11-25(20(19)12-18)14-17-6-4-3-5-7-17/h3-12,21-22,26H,13-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyLZRXGLVEWYUMED-VXKWHMMOSA-N
XLogP2.80
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol (CID 56903051) is (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol is CN(C)[C@H]1CN(Cc2ccc3ccn(Cc4ccccc4)c3c2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
The InChIKey is LZRXGLVEWYUMED-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H27N3O/c1-23(2)21-15-24(16-22(21)26)13-18-8-9-19-10-11-25(20(19)12-18)14-17-6-4-3-5-7-17/h3-12,21-22,26H,13-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol?
(3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol has a molecular weight of 349.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-benzylindol-6-yl)methyl]-4-(dimethylamino)pyrrolidin-3-ol is sourced from PubChem (CID 56903051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).