N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine

C18H23N5 — CID 10852406

IUPACN,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine
SMILESCc1nc(Cc2ccc3[nH]cc(C4CC(N(C)C)C4)c3c2)n[nH]1
InChIInChI=1S/C18H23N5/c1-11-20-18(22-21-11)7-12-4-5-17-15(6-12)16(10-19-17)13-8-14(9-13)23(2)3/h4-6,10,13-14,19H,7-9H2,1-3H3,(H,20,21,22)
InChIKeyPASVZMRRFAPOKE-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.99
Rot. Bonds4

About N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine

N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine (PubChem CID 10852406) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine
PubChem CID10852406
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC NameN,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine
SMILESCc1nc(Cc2ccc3[nH]cc(C4CC(N(C)C)C4)c3c2)n[nH]1
InChIInChI=1S/C18H23N5/c1-11-20-18(22-21-11)7-12-4-5-17-15(6-12)16(10-19-17)13-8-14(9-13)23(2)3/h4-6,10,13-14,19H,7-9H2,1-3H3,(H,20,21,22)
InChIKeyPASVZMRRFAPOKE-UHFFFAOYSA-N
XLogP2.99
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine?
The IUPAC name of N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine (CID 10852406) is N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine is Cc1nc(Cc2ccc3[nH]cc(C4CC(N(C)C)C4)c3c2)n[nH]1.
What is the InChIKey of N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine?
The InChIKey is PASVZMRRFAPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-11-20-18(22-21-11)7-12-4-5-17-15(6-12)16(10-19-17)13-8-14(9-13)23(2)3/h4-6,10,13-14,19H,7-9H2,1-3H3,(H,20,21,22).
What are the key properties of N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine?
N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 10852406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).