1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine

C17H18ClN5 — CID 176925757

IUPAC1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine
SMILESC=C(N)NCc1cc2cc(Cl)c(-c3ccc(CN)nc3)cc2[nH]1
InChIInChI=1S/C17H18ClN5/c1-10(20)21-9-14-4-12-5-16(18)15(6-17(12)23-14)11-2-3-13(7-19)22-8-11/h2-6,8,21,23H,1,7,9,19-20H2
InChIKeyCBRUMEXODQJDLM-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.86
Rot. Bonds5

About 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine

1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine (PubChem CID 176925757) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine
PubChem CID176925757
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine
SMILESC=C(N)NCc1cc2cc(Cl)c(-c3ccc(CN)nc3)cc2[nH]1
InChIInChI=1S/C17H18ClN5/c1-10(20)21-9-14-4-12-5-16(18)15(6-17(12)23-14)11-2-3-13(7-19)22-8-11/h2-6,8,21,23H,1,7,9,19-20H2
InChIKeyCBRUMEXODQJDLM-UHFFFAOYSA-N
XLogP2.86
TPSA92.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine?
The IUPAC name of 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine (CID 176925757) is 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine is C=C(N)NCc1cc2cc(Cl)c(-c3ccc(CN)nc3)cc2[nH]1.
What is the InChIKey of 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine?
The InChIKey is CBRUMEXODQJDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-10(20)21-9-14-4-12-5-16(18)15(6-17(12)23-14)11-2-3-13(7-19)22-8-11/h2-6,8,21,23H,1,7,9,19-20H2.
What are the key properties of 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine?
1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine has a molecular weight of 327.82 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[[6-[6-(aminomethyl)-3-pyridinyl]-5-chloro-1H-indol-2-yl]methyl]ethene-1,1-diamine is sourced from PubChem (CID 176925757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).