4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol

C22H27N3O — CID 95854755

IUPAC4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol
SMILESCN(C)[C@@H]1CN(Cc2ccc(O)cc2)C[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C22H27N3O/c1-23(2)22-15-25(12-16-8-10-17(26)11-9-16)14-20(22)19-13-24(3)21-7-5-4-6-18(19)21/h4-11,13,20,22,26H,12,14-15H2,1-3H3/t20-,22+/m0/s1
InChIKeyRCTJOKCVNHTLBF-RBBKRZOGSA-N
MW349.48 g/mol
LogP3.41
Rot. Bonds4

About 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol

4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 95854755) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol
PubChem CID95854755
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol
SMILESCN(C)[C@@H]1CN(Cc2ccc(O)cc2)C[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C22H27N3O/c1-23(2)22-15-25(12-16-8-10-17(26)11-9-16)14-20(22)19-13-24(3)21-7-5-4-6-18(19)21/h4-11,13,20,22,26H,12,14-15H2,1-3H3/t20-,22+/m0/s1
InChIKeyRCTJOKCVNHTLBF-RBBKRZOGSA-N
XLogP3.41
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-N,N-dimethyl-4-(1-methylindol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 127021171
[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol
CID 95854771
1-[(2,6-dimethoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
CID 171324465
1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 95854781
1-methyl-3-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]indole
CID 166376440
[1-methyl-4-(1-methylindol-3-yl)pyrrolidin-3-yl]methanamine
CID 82622276
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450
trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
4-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 79015530
2-[(3S,4R)-1-benzyl-4-(2-hydroxyphenyl)pyrrolidin-3-yl]phenol
CID 70345589
4-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82973086
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol (CID 95854755) is 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol is CN(C)[C@@H]1CN(Cc2ccc(O)cc2)C[C@H]1c1cn(C)c2ccccc12.
What is the InChIKey of 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is RCTJOKCVNHTLBF-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27N3O/c1-23(2)22-15-25(12-16-8-10-17(26)11-9-16)14-20(22)19-13-24(3)21-7-5-4-6-18(19)21/h4-11,13,20,22,26H,12,14-15H2,1-3H3/t20-,22+/m0/s1.
What are the key properties of 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol?
4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 349.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 95854755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).