N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide

C18H22N6O — CID 95212657

IUPACN-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1c(CN2CC[C@@H](CNC(=O)c3ncn[nH]3)C2)[nH]c2ccccc12
InChIInChI=1S/C18H22N6O/c1-12-14-4-2-3-5-15(14)22-16(12)10-24-7-6-13(9-24)8-19-18(25)17-20-11-21-23-17/h2-5,11,13,22H,6-10H2,1H3,(H,19,25)(H,20,21,23)/t13-/m0/s1
InChIKeyYZALDFDBHAULQX-ZDUSSCGKSA-N
MW338.41 g/mol
LogP1.85
Rot. Bonds5

About N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide

N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 95212657) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID95212657
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC NameN-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1c(CN2CC[C@@H](CNC(=O)c3ncn[nH]3)C2)[nH]c2ccccc12
InChIInChI=1S/C18H22N6O/c1-12-14-4-2-3-5-15(14)22-16(12)10-24-7-6-13(9-24)8-19-18(25)17-20-11-21-23-17/h2-5,11,13,22H,6-10H2,1H3,(H,19,25)(H,20,21,23)/t13-/m0/s1
InChIKeyYZALDFDBHAULQX-ZDUSSCGKSA-N
XLogP1.85
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 95212656
N-[[1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridazine-3-carboxamide
CID 56709660
N-[[(3S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 95229107
[(3R)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl]methanol
CID 95857188
5-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-1,3-oxazole-4-carboxamide
CID 118778620
2-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-3-methyl-1H-indole
CID 69433637
N-[[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]-3-methylpyridine-4-carboxamide
CID 56710846
2-methoxy-N-[[(3S)-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95192212
N-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 136826974
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 95227489
N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
CID 124750984
N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 95208505

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide (CID 95212657) is N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide is Cc1c(CN2CC[C@@H](CNC(=O)c3ncn[nH]3)C2)[nH]c2ccccc12.
What is the InChIKey of N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YZALDFDBHAULQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12-14-4-2-3-5-15(14)22-16(12)10-24-7-6-13(9-24)8-19-18(25)17-20-11-21-23-17/h2-5,11,13,22H,6-10H2,1H3,(H,19,25)(H,20,21,23)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide?
N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 95212657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).