N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide

C21H23N3O2 — CID 110202451

IUPACN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO)c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H23N3O2/c25-14-18-12-24(11-15-4-2-1-3-5-15)13-20(18)23-21(26)17-6-7-19-16(10-17)8-9-22-19/h1-10,18,20,22,25H,11-14H2,(H,23,26)/t18-,20+/m0/s1
InChIKeyLABKTNKQIXAXMG-AZUAARDMSA-N
MW349.43 g/mol
LogP2.39
Rot. Bonds5

About N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide

N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide (PubChem CID 110202451) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
PubChem CID110202451
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO)c1ccc2[nH]ccc2c1
InChIInChI=1S/C21H23N3O2/c25-14-18-12-24(11-15-4-2-1-3-5-15)13-20(18)23-21(26)17-6-7-19-16(10-17)8-9-22-19/h1-10,18,20,22,25H,11-14H2,(H,23,26)/t18-,20+/m0/s1
InChIKeyLABKTNKQIXAXMG-AZUAARDMSA-N
XLogP2.39
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-1H-indole-5-carboxamide
CID 10713693
N-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-indole-5-carboxamide
CID 98783804
N-[(3S,4R)-4-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
CID 110202536
N-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-1H-indole-6-carboxamide
CID 95327025
N-[1-[(2,6-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
CID 171142642
N-[1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
CID 171142638
N-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]-3-pyrrol-1-ylbenzamide
CID 75393508
N-[(3R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]formamide
CID 130204042
N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide
CID 101077011
N-(2,3-dihydro-1H-inden-2-yl)-1H-indole-5-carboxamide
CID 91395500
N-[(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-fluoropyridine-3-carboxamide
CID 98887099

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide (CID 110202451) is N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide is O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1CO)c1ccc2[nH]ccc2c1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide?
The InChIKey is LABKTNKQIXAXMG-AZUAARDMSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-14-18-12-24(11-15-4-2-1-3-5-15)13-20(18)23-21(26)17-6-7-19-16(10-17)8-9-22-19/h1-10,18,20,22,25H,11-14H2,(H,23,26)/t18-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide?
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 110202451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).