[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone

C19H26N2O5 — CID 167896070

IUPAC[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3C[C@](C)(CO)[C@](C)(CO)C3)[nH]c2cc1OC
InChIInChI=1S/C19H26N2O5/c1-18(10-22)8-21(9-19(18,2)11-23)17(24)14-5-12-6-15(25-3)16(26-4)7-13(12)20-14/h5-7,20,22-23H,8-11H2,1-4H3/t18-,19+
InChIKeySTPMPFUQSJHQDA-KDURUIRLSA-N
MW362.43 g/mol
LogP1.64
Rot. Bonds5

About [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone

[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone (PubChem CID 167896070) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
PubChem CID167896070
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3C[C@](C)(CO)[C@](C)(CO)C3)[nH]c2cc1OC
InChIInChI=1S/C19H26N2O5/c1-18(10-22)8-21(9-19(18,2)11-23)17(24)14-5-12-6-15(25-3)16(26-4)7-13(12)20-14/h5-7,20,22-23H,8-11H2,1-4H3/t18-,19+
InChIKeySTPMPFUQSJHQDA-KDURUIRLSA-N
XLogP1.64
TPSA95.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5,6-dimethoxy-1H-indol-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7618209
(5,6-dimethoxy-1H-indol-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7618198
ethyl (3R)-1-(5,6-dimethoxy-1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 7578621
[4-(4-chlorophenoxy)piperidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
CID 67170444
N-(1-hydroxy-3-phenylpropan-2-yl)-5,6-dimethoxy-1H-indole-2-carboxamide
CID 162970638
methyl 2-[(5,6-dimethoxy-1H-indole-2-carbonyl)amino]acetate;hydrochloride
CID 44663549
N-benzyl-5,6-dimethoxy-1H-indole-2-carboxamide;hydrochloride
CID 44664335
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-(2-hydroxyethoxy)-6-methoxy-1H-indol-2-yl]methanone
CID 144807026
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 38486486
1-[6-methoxy-5-[2-(2-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-1H-indol-2-yl]ethanone
CID 123850237
6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 22649364
(3R)-1-(5-bromo-1H-indole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695601

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone (CID 167896070) is [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone is COc1cc2cc(C(=O)N3C[C@](C)(CO)[C@](C)(CO)C3)[nH]c2cc1OC.
What is the InChIKey of [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone?
The InChIKey is STPMPFUQSJHQDA-KDURUIRLSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-18(10-22)8-21(9-19(18,2)11-23)17(24)14-5-12-6-15(25-3)16(26-4)7-13(12)20-14/h5-7,20,22-23H,8-11H2,1-4H3/t18-,19+.
What are the key properties of [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone?
[(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone has a molecular weight of 362.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-bis(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 167896070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).