N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide

C20H23N5O3 — CID 139697399

IUPACN-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2cccc(Oc3ccc(CN4CCCC4)o3)c2[nH]1
InChIInChI=1S/C20H23N5O3/c1-22-20(21)24-19(26)15-11-13-5-4-6-16(18(13)23-15)28-17-8-7-14(27-17)12-25-9-2-3-10-25/h4-8,11,23H,2-3,9-10,12H2,1H3,(H3,21,22,24,26)
InChIKeyKKNXYHJOIDZZGI-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.82
Rot. Bonds5

About N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide

N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide (PubChem CID 139697399) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide
PubChem CID139697399
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2cccc(Oc3ccc(CN4CCCC4)o3)c2[nH]1
InChIInChI=1S/C20H23N5O3/c1-22-20(21)24-19(26)15-11-13-5-4-6-16(18(13)23-15)28-17-8-7-14(27-17)12-25-9-2-3-10-25/h4-8,11,23H,2-3,9-10,12H2,1H3,(H3,21,22,24,26)
InChIKeyKKNXYHJOIDZZGI-UHFFFAOYSA-N
XLogP2.82
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
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 N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide?
The IUPAC name of N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide (CID 139697399) is N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2cccc(Oc3ccc(CN4CCCC4)o3)c2[nH]1.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide?
The InChIKey is KKNXYHJOIDZZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-22-20(21)24-19(26)15-11-13-5-4-6-16(18(13)23-15)28-17-8-7-14(27-17)12-25-9-2-3-10-25/h4-8,11,23H,2-3,9-10,12H2,1H3,(H3,21,22,24,26).
What are the key properties of N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide?
N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]oxy-1H-indole-2-carboxamide is sourced from PubChem (CID 139697399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).