7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide

C16H17N5O2S — CID 70215965

IUPAC7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccc(CN)s3)c2[nH]1
InChIInChI=1S/C16H17N5O2S/c1-21(16(18)19)15(22)11-7-9-3-2-4-12(14(9)20-11)23-13-6-5-10(8-17)24-13/h2-7,20H,8,17H2,1H3,(H3,18,19)
InChIKeyNTFXAIDYOMGOFI-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.45
Rot. Bonds4

About 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide

7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide (PubChem CID 70215965) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
PubChem CID70215965
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccc(CN)s3)c2[nH]1
InChIInChI=1S/C16H17N5O2S/c1-21(16(18)19)15(22)11-7-9-3-2-4-12(14(9)20-11)23-13-6-5-10(8-17)24-13/h2-7,20H,8,17H2,1H3,(H3,18,19)
InChIKeyNTFXAIDYOMGOFI-UHFFFAOYSA-N
XLogP2.45
TPSA121.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide (CID 70215965) is 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccc(CN)s3)c2[nH]1.
What is the InChIKey of 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide?
The InChIKey is NTFXAIDYOMGOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-21(16(18)19)15(22)11-7-9-3-2-4-12(14(9)20-11)23-13-6-5-10(8-17)24-13/h2-7,20H,8,17H2,1H3,(H3,18,19).
What are the key properties of 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide?
7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 70215965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).