1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C20H29N3O — CID 95854781

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)C(C)(C)C)C[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C20H29N3O/c1-20(2,3)19(24)23-12-16(18(13-23)21(4)5)15-11-22(6)17-10-8-7-9-14(15)17/h7-11,16,18H,12-13H2,1-6H3/t16-,18+/m0/s1
InChIKeyKQMSVQZSIANXMP-FUHWJXTLSA-N
MW327.47 g/mol
LogP3.08
Rot. Bonds2

About 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 95854781) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID95854781
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)C(C)(C)C)C[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C20H29N3O/c1-20(2,3)19(24)23-12-16(18(13-23)21(4)5)15-11-22(6)17-10-8-7-9-14(15)17/h7-11,16,18H,12-13H2,1-6H3/t16-,18+/m0/s1
InChIKeyKQMSVQZSIANXMP-FUHWJXTLSA-N
XLogP3.08
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

4-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol
CID 95854755
1-[(2,6-dimethoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
CID 171324465
trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450
(3S,4R)-N,N-dimethyl-4-(1-methylindol-3-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 127021171
[1-methyl-4-(1-methylindol-3-yl)pyrrolidin-3-yl]methanamine
CID 82622276
[5-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methanol
CID 95854771
1-methyl-1-(1-methylindol-3-yl)urea
CID 115168227
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
N-cyclopropyl-4-(1-methylindol-3-yl)piperidine-1-carboxamide
CID 113087241
3,5,5-trimethyl-1-[4-(1-methylindol-3-yl)piperidin-1-yl]hexan-1-one
CID 46103716

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 95854781) is 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CN(C)[C@@H]1CN(C(=O)C(C)(C)C)C[C@H]1c1cn(C)c2ccccc12.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is KQMSVQZSIANXMP-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H29N3O/c1-20(2,3)19(24)23-12-16(18(13-23)21(4)5)15-11-22(6)17-10-8-7-9-14(15)17/h7-11,16,18H,12-13H2,1-6H3/t16-,18+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 327.47 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 95854781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).