7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride

C17H27Cl2N5O3 — CID 70216450

IUPAC7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride
SMILESC/N=C(\N)NC(=O)c1cc2c(OC(C)C)ccc(OCCCN)c2[nH]1.Cl.Cl
InChIInChI=1S/C17H25N5O3.2ClH/c1-10(2)25-13-5-6-14(24-8-4-7-18)15-11(13)9-12(21-15)16(23)22-17(19)20-3;;/h5-6,9-10,21H,4,7-8,18H2,1-3H3,(H3,19,20,22,23);2*1H
InChIKeyRYUPBBCXHYGJJD-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.20
Rot. Bonds7

About 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride

7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 70216450) has the molecular formula C17H27Cl2N5O3 and a molecular weight of 420.34 g/mol. Its IUPAC name is 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride
PubChem CID70216450
Molecular FormulaC17H27Cl2N5O3
Molecular Weight420.34 g/mol
Exact Mass419.15
IUPAC Name7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride
SMILESC/N=C(\N)NC(=O)c1cc2c(OC(C)C)ccc(OCCCN)c2[nH]1.Cl.Cl
InChIInChI=1S/C17H25N5O3.2ClH/c1-10(2)25-13-5-6-14(24-8-4-7-18)15-11(13)9-12(21-15)16(23)22-17(19)20-3;;/h5-6,9-10,21H,4,7-8,18H2,1-3H3,(H3,19,20,22,23);2*1H
InChIKeyRYUPBBCXHYGJJD-UHFFFAOYSA-N
XLogP2.20
TPSA127.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide
CID 160589757
2-[[4-chloro-2-[(N'-methylcarbamimidoyl)carbamoyl]-1H-indol-7-yl]oxy]acetic acid;hydrochloride
CID 70216301
4-chloro-7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70218088
7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 67645541
N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-6-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carboxamide
CID 70213565
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-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 70214864
4-chloro-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216746
4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 67645266
7-(3-aminopropoxy)-N-carbamimidoyl-N,4-dimethyl-1H-indole-2-carboxamide;dihydrochloride
CID 70217829
7-[4-[(dimethylamino)methyl]phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70215115

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride (CID 70216450) is 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride is C/N=C(\N)NC(=O)c1cc2c(OC(C)C)ccc(OCCCN)c2[nH]1.Cl.Cl.
What is the InChIKey of 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is RYUPBBCXHYGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3.2ClH/c1-10(2)25-13-5-6-14(24-8-4-7-18)15-11(13)9-12(21-15)16(23)22-17(19)20-3;;/h5-6,9-10,21H,4,7-8,18H2,1-3H3,(H3,19,20,22,23);2*1H.
What are the key properties of 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride?
7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 420.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropoxy)-N-(N'-methylcarbamimidoyl)-4-propan-2-yloxy-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70216450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).