(3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide

C17H22N4O2 — CID 155983577

IUPAC(3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N4O2/c1-18-17(23)13-9-21(2)10-15(13)20-16(22)7-11-8-19-14-6-4-3-5-12(11)14/h3-6,8,13,15,19H,7,9-10H2,1-2H3,(H,18,23)(H,20,22)/t13-,15+/m1/s1
InChIKeyYJYYEDUJMXJYJY-HIFRSBDPSA-N
MW314.39 g/mol
LogP0.50
Rot. Bonds4

About (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide

(3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide (PubChem CID 155983577) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide
PubChem CID155983577
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N4O2/c1-18-17(23)13-9-21(2)10-15(13)20-16(22)7-11-8-19-14-6-4-3-5-12(11)14/h3-6,8,13,15,19H,7,9-10H2,1-2H3,(H,18,23)(H,20,22)/t13-,15+/m1/s1
InChIKeyYJYYEDUJMXJYJY-HIFRSBDPSA-N
XLogP0.50
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-(1H-indol-3-yl)acetyl]-4-(methoxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203597
N-[(3R,4R)-1-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypiperidin-4-yl]-2-(1H-indol-3-yl)acetamide
CID 121499951
2-(1H-indol-3-ylmethylamino)-N-methylacetamide
CID 60664269
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-(1H-indol-3-yl)acetamide
CID 43594469
2-(1H-indol-3-yl)-N-(3-methoxycyclobutyl)acetamide
CID 104578428
N'-[2-(1H-indol-3-yl)acetyl]cyclobutanecarbohydrazide
CID 29437842
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
N'-[2-(1H-indol-3-yl)acetyl]-3-methylsulfanylpropanehydrazide
CID 18164303
N-(3,4-dimethylcyclohexyl)-2-(1H-indol-3-yl)acetamide
CID 64742201
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-(1H-indol-3-yl)acetamide
CID 60704601
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-(1H-indol-3-yl)acetamide
CID 110819918

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide (CID 155983577) is (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide?
The InChIKey is YJYYEDUJMXJYJY-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-18-17(23)13-9-21(2)10-15(13)20-16(22)7-11-8-19-14-6-4-3-5-12(11)14/h3-6,8,13,15,19H,7,9-10H2,1-2H3,(H,18,23)(H,20,22)/t13-,15+/m1/s1.
What are the key properties of (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide?
(3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[2-(1H-indol-3-yl)acetyl]amino]-N,1-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 155983577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).