N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine

C22H26N6O — CID 10572483

IUPACN-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
SMILESc1coc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1
InChIInChI=1S/C22H26N6O/c1-2-20(29-9-1)13-23-11-17-5-7-27(14-17)8-6-18-12-24-22-4-3-19(10-21(18)22)28-15-25-26-16-28/h1-4,9-10,12,15-17,23-24H,5-8,11,13-14H2/t17-/m0/s1
InChIKeyDFFAOEIYJAUHBL-KRWDZBQOSA-N
MW390.49 g/mol
LogP3.00
Rot. Bonds8

About N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine

N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine (PubChem CID 10572483) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
PubChem CID10572483
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC NameN-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
SMILESc1coc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1
InChIInChI=1S/C22H26N6O/c1-2-20(29-9-1)13-23-11-17-5-7-27(14-17)8-6-18-12-24-22-4-3-19(10-21(18)22)28-15-25-26-16-28/h1-4,9-10,12,15-17,23-24H,5-8,11,13-14H2/t17-/m0/s1
InChIKeyDFFAOEIYJAUHBL-KRWDZBQOSA-N
XLogP3.00
TPSA74.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine (CID 10572483) is N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine is c1coc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine?
The InChIKey is DFFAOEIYJAUHBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O/c1-2-20(29-9-1)13-23-11-17-5-7-27(14-17)8-6-18-12-24-22-4-3-19(10-21(18)22)28-15-25-26-16-28/h1-4,9-10,12,15-17,23-24H,5-8,11,13-14H2/t17-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine?
N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 390.49 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 10572483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).