1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine

C18H18ClN5 — CID 176925959

IUPAC1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine
SMILESC=C(N)NCc1cc2cc(Cl)c(-c3cnc(C4CC4)cn3)cc2[nH]1
InChIInChI=1S/C18H18ClN5/c1-10(20)21-7-13-4-12-5-15(19)14(6-16(12)24-13)18-9-22-17(8-23-18)11-2-3-11/h4-6,8-9,11,21,24H,1-3,7,20H2
InChIKeyCNBNJZHSSANMIN-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.68
Rot. Bonds5

About 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine

1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine (PubChem CID 176925959) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine
PubChem CID176925959
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine
SMILESC=C(N)NCc1cc2cc(Cl)c(-c3cnc(C4CC4)cn3)cc2[nH]1
InChIInChI=1S/C18H18ClN5/c1-10(20)21-7-13-4-12-5-15(19)14(6-16(12)24-13)18-9-22-17(8-23-18)11-2-3-11/h4-6,8-9,11,21,24H,1-3,7,20H2
InChIKeyCNBNJZHSSANMIN-UHFFFAOYSA-N
XLogP3.68
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine?
The IUPAC name of 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine (CID 176925959) is 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine is C=C(N)NCc1cc2cc(Cl)c(-c3cnc(C4CC4)cn3)cc2[nH]1.
What is the InChIKey of 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine?
The InChIKey is CNBNJZHSSANMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-10(20)21-7-13-4-12-5-15(19)14(6-16(12)24-13)18-9-22-17(8-23-18)11-2-3-11/h4-6,8-9,11,21,24H,1-3,7,20H2.
What are the key properties of 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine?
1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine has a molecular weight of 339.83 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[[5-chloro-6-(5-cyclopropylpyrazin-2-yl)-1H-indol-2-yl]methyl]ethene-1,1-diamine is sourced from PubChem (CID 176925959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).