7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide

C36H52N10O4 — CID 161322387

IUPAC7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2cccc(OCCCN3CCCC3)c2[nH]1.CCN(CC)CCCOc1cccc2cc(C(=O)N/C(N)=N/C)[nH]c12
InChIInChI=1S/C18H25N5O2.C18H27N5O2/c1-20-18(19)22-17(24)14-12-13-6-4-7-15(16(13)21-14)25-11-5-10-23-8-2-3-9-23;1-4-23(5-2)10-7-11-25-15-9-6-8-13-12-14(21-16(13)15)17(24)22-18(19)20-3/h4,6-7,12,21H,2-3,5,8-11H2,1H3,(H3,19,20,22,24);6,8-9,12,21H,4-5,7,10-11H2,1-3H3,(H3,19,20,22,24)
InChIKeyVKHWKAMCAPBWMS-UHFFFAOYSA-N
MW688.88 g/mol
LogP3.66
Rot. Bonds14

About 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide

7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide (PubChem CID 161322387) has the molecular formula C36H52N10O4 and a molecular weight of 688.88 g/mol. Its IUPAC name is 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide
PubChem CID161322387
Molecular FormulaC36H52N10O4
Molecular Weight688.88 g/mol
Exact Mass688.42
IUPAC Name7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2cccc(OCCCN3CCCC3)c2[nH]1.CCN(CC)CCCOc1cccc2cc(C(=O)N/C(N)=N/C)[nH]c12
InChIInChI=1S/C18H25N5O2.C18H27N5O2/c1-20-18(19)22-17(24)14-12-13-6-4-7-15(16(13)21-14)25-11-5-10-23-8-2-3-9-23;1-4-23(5-2)10-7-11-25-15-9-6-8-13-12-14(21-16(13)15)17(24)22-18(19)20-3/h4,6-7,12,21H,2-3,5,8-11H2,1H3,(H3,19,20,22,24);6,8-9,12,21H,4-5,7,10-11H2,1-3H3,(H3,19,20,22,24)
InChIKeyVKHWKAMCAPBWMS-UHFFFAOYSA-N
XLogP3.66
TPSA191.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide?
The IUPAC name of 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) is 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide?
The canonical SMILES for 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2cccc(OCCCN3CCCC3)c2[nH]1.CCN(CC)CCCOc1cccc2cc(C(=O)N/C(N)=N/C)[nH]c12.
What is the InChIKey of 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide?
The InChIKey is VKHWKAMCAPBWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.C18H27N5O2/c1-20-18(19)22-17(24)14-12-13-6-4-7-15(16(13)21-14)25-11-5-10-23-8-2-3-9-23;1-4-23(5-2)10-7-11-25-15-9-6-8-13-12-14(21-16(13)15)17(24)22-18(19)20-3/h4,6-7,12,21H,2-3,5,8-11H2,1H3,(H3,19,20,22,24);6,8-9,12,21H,4-5,7,10-11H2,1-3H3,(H3,19,20,22,24).
What are the key properties of 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide?
7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide has a molecular weight of 688.88 g/mol, XLogP of 3.66, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(diethylamino)propoxy]-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;N-(N'-methylcarbamimidoyl)-7-(3-pyrrolidin-1-ylpropoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 161322387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).