[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol

C24H31N3O2 — CID 95854771

IUPAC[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol
SMILESCOc1ccc(CN2C[C@@H](N(C)C)[C@H](c3cn(C)c4ccccc34)C2)cc1CO
InChIInChI=1S/C24H31N3O2/c1-25(2)23-15-27(12-17-9-10-24(29-4)18(11-17)16-28)14-21(23)20-13-26(3)22-8-6-5-7-19(20)22/h5-11,13,21,23,28H,12,14-16H2,1-4H3/t21-,23+/m0/s1
InChIKeyNMMSVMHURHFCNG-JTHBVZDNSA-N
MW393.53 g/mol
LogP3.21
Rot. Bonds6

About [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol

[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol (PubChem CID 95854771) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol.

Molecular Properties

Compound Name[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol
PubChem CID95854771
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol
SMILESCOc1ccc(CN2C[C@@H](N(C)C)[C@H](c3cn(C)c4ccccc34)C2)cc1CO
InChIInChI=1S/C24H31N3O2/c1-25(2)23-15-27(12-17-9-10-24(29-4)18(11-17)16-28)14-21(23)20-13-26(3)22-8-6-5-7-19(20)22/h5-11,13,21,23,28H,12,14-16H2,1-4H3/t21-,23+/m0/s1
InChIKeyNMMSVMHURHFCNG-JTHBVZDNSA-N
XLogP3.21
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol?
The IUPAC name of [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol (CID 95854771) is [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol.
What is the SMILES notation for [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol?
The canonical SMILES for [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol is COc1ccc(CN2C[C@@H](N(C)C)[C@H](c3cn(C)c4ccccc34)C2)cc1CO.
What is the InChIKey of [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol?
The InChIKey is NMMSVMHURHFCNG-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-25(2)23-15-27(12-17-9-10-24(29-4)18(11-17)16-28)14-21(23)20-13-26(3)22-8-6-5-7-19(20)22/h5-11,13,21,23,28H,12,14-16H2,1-4H3/t21-,23+/m0/s1.
What are the key properties of [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol?
[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol has a molecular weight of 393.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol is sourced from PubChem (CID 95854771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).