4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

C18H26ClN5O2 — CID 70218088

IUPAC4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESCCN(CC)CCCOc1ccc(Cl)c2cc(C(=O)N/C(N)=N/C)[nH]c12
InChIInChI=1S/C18H26ClN5O2/c1-4-24(5-2)9-6-10-26-15-8-7-13(19)12-11-14(22-16(12)15)17(25)23-18(20)21-3/h7-8,11,22H,4-6,9-10H2,1-3H3,(H3,20,21,23,25)
InChIKeyZJSSGGKUXBLRFL-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.61
Rot. Bonds8

About 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide

4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (PubChem CID 70218088) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
PubChem CID70218088
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Name4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
SMILESCCN(CC)CCCOc1ccc(Cl)c2cc(C(=O)N/C(N)=N/C)[nH]c12
InChIInChI=1S/C18H26ClN5O2/c1-4-24(5-2)9-6-10-26-15-8-7-13(19)12-11-14(22-16(12)15)17(25)23-18(20)21-3/h7-8,11,22H,4-6,9-10H2,1-3H3,(H3,20,21,23,25)
InChIKeyZJSSGGKUXBLRFL-UHFFFAOYSA-N
XLogP2.61
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride
CID 70216301
7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 67645541
7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide
CID 161322387
7-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213649
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216729
7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride
CID 70216450
4-chloro-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216746
N-carbamimidoyl-4-chloro-7-(3-hydroxypropoxy)-N-methyl-1H-indole-2-carboxamide;hydrochloride
CID 70213588
4-chloro-6-[[2-[(dimethylamino)methyl]phenyl]methoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213801
6-[4-(aminomethyl)phenoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70215578
6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70217817
7-(2-aminophenoxy)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213619

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The IUPAC name of 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide (CID 70218088) is 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The canonical SMILES for 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is CCN(CC)CCCOc1ccc(Cl)c2cc(C(=O)N/C(N)=N/C)[nH]c12.
What is the InChIKey of 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
The InChIKey is ZJSSGGKUXBLRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2/c1-4-24(5-2)9-6-10-26-15-8-7-13(19)12-11-14(22-16(12)15)17(25)23-18(20)21-3/h7-8,11,22H,4-6,9-10H2,1-3H3,(H3,20,21,23,25).
What are the key properties of 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide?
4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 70218088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).