7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C17H17ClN6O2 — CID 70216729

IUPAC7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cncc(CN)c3)c2[nH]1
InChIInChI=1S/C17H17ClN6O2/c1-21-17(20)24-16(25)13-5-11-12(18)2-3-14(15(11)23-13)26-10-4-9(6-19)7-22-8-10/h2-5,7-8,23H,6,19H2,1H3,(H3,20,21,24,25)
InChIKeyVUKHXKXHACAUTI-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.14
Rot. Bonds4

About 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70216729) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70216729
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cncc(CN)c3)c2[nH]1
InChIInChI=1S/C17H17ClN6O2/c1-21-17(20)24-16(25)13-5-11-12(18)2-3-14(15(11)23-13)26-10-4-9(6-19)7-22-8-10/h2-5,7-8,23H,6,19H2,1H3,(H3,20,21,24,25)
InChIKeyVUKHXKXHACAUTI-UHFFFAOYSA-N
XLogP2.14
TPSA131.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70216729) is 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c(Cl)ccc(Oc3cncc(CN)c3)c2[nH]1.
What is the InChIKey of 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is VUKHXKXHACAUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-21-17(20)24-16(25)13-5-11-12(18)2-3-14(15(11)23-13)26-10-4-9(6-19)7-22-8-10/h2-5,7-8,23H,6,19H2,1H3,(H3,20,21,24,25).
What are the key properties of 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 372.82 g/mol, XLogP of 2.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70216729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).