N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide

C26H31N7O — CID 10718668

IUPACN-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIInChI=1S/C26H31N7O/c1-19(34)31-23-4-2-20(3-5-23)13-27-14-21-8-10-32(16-21)11-9-22-15-28-26-7-6-24(12-25(22)26)33-17-29-30-18-33/h2-7,12,15,17-18,21,27-28H,8-11,13-14,16H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyZDIROZZUYKRUKS-NRFANRHFSA-N
MW457.58 g/mol
LogP3.36
Rot. Bonds9

About N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide

N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide (PubChem CID 10718668) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide
PubChem CID10718668
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIInChI=1S/C26H31N7O/c1-19(34)31-23-4-2-20(3-5-23)13-27-14-21-8-10-32(16-21)11-9-22-15-28-26-7-6-24(12-25(22)26)33-17-29-30-18-33/h2-7,12,15,17-18,21,27-28H,8-11,13-14,16H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyZDIROZZUYKRUKS-NRFANRHFSA-N
XLogP3.36
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide (CID 10718668) is N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1.
What is the InChIKey of N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide?
The InChIKey is ZDIROZZUYKRUKS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N7O/c1-19(34)31-23-4-2-20(3-5-23)13-27-14-21-8-10-32(16-21)11-9-22-15-28-26-7-6-24(12-25(22)26)33-17-29-30-18-33/h2-7,12,15,17-18,21,27-28H,8-11,13-14,16H2,1H3,(H,31,34)/t21-/m0/s1.
What are the key properties of N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide?
N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 10718668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).