N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine

C21H22N2O2 — CID 13140995

IUPACN-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine
SMILESc1ccc(CN(CCc2c[nH]c3cc4c(cc23)OCO4)C2CC2)cc1
InChIInChI=1S/C21H22N2O2/c1-2-4-15(5-3-1)13-23(17-6-7-17)9-8-16-12-22-19-11-21-20(10-18(16)19)24-14-25-21/h1-5,10-12,17,22H,6-9,13-14H2
InChIKeyBLLJTNKOGKYOBR-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.10
Rot. Bonds6

About N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine

N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine (PubChem CID 13140995) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine
PubChem CID13140995
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine
SMILESc1ccc(CN(CCc2c[nH]c3cc4c(cc23)OCO4)C2CC2)cc1
InChIInChI=1S/C21H22N2O2/c1-2-4-15(5-3-1)13-23(17-6-7-17)9-8-16-12-22-19-11-21-20(10-18(16)19)24-14-25-21/h1-5,10-12,17,22H,6-9,13-14H2
InChIKeyBLLJTNKOGKYOBR-UHFFFAOYSA-N
XLogP4.10
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine?
The IUPAC name of N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine (CID 13140995) is N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine.
What is the SMILES notation for N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine?
The canonical SMILES for N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine is c1ccc(CN(CCc2c[nH]c3cc4c(cc23)OCO4)C2CC2)cc1.
What is the InChIKey of N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine?
The InChIKey is BLLJTNKOGKYOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-4-15(5-3-1)13-23(17-6-7-17)9-8-16-12-22-19-11-21-20(10-18(16)19)24-14-25-21/h1-5,10-12,17,22H,6-9,13-14H2.
What are the key properties of N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine?
N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine has a molecular weight of 334.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)ethyl]cyclopropanamine is sourced from PubChem (CID 13140995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).