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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Related Compounds

5-chloropyridin-3-yl 1H-indole-2-carboxylate
CID 16204322
(6-chloro-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724944
(4-chloro-1H-indol-2-yl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724959
[4-[2-[(5-chloro-3-pyridinyl)oxy]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 71725047
N-benzyl-7-chloro-2-methyl-2,3-dihydro[1,4]oxazino[2,3,4-hi]indole-5-carboxamide
CID 6625453
7-Chloro-N-(2-pyridinylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-HI]indole-5-carboxamide
CID 20916367
7-chloro-N-propyl-2,3-dihydro[1,4]oxazino[2,3,4-hi]indole-5-carboxamide
CID 20916391
7-chloro-N~5~-ethyl-2,3-dihydro[1,4]oxazino[2,3,4-hi]indole-5-carboxamide
CID 53015557
N-(1-Benzyl-4-piperidinyl)-7-chloro-2,3-dihydro[1,4]oxazino[2,3,4-HI]indole-5-carboxamide
CID 20916413
5-chloro-N-[(2S)-4-phenylbutan-2-yl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 92690720
(10S)-5-chloro-N-cyclopentyl-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 93065047
[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 93065067

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).