methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate

C20H29N5O2 — CID 139442666

IUPACmethyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate
SMILESCNc1[nH]c2cc(C(=O)OC)ccc2c1/C(N)=N/CCCN1CCCCC1
InChIInChI=1S/C20H29N5O2/c1-22-19-17(15-8-7-14(20(26)27-2)13-16(15)24-19)18(21)23-9-6-12-25-10-4-3-5-11-25/h7-8,13,22,24H,3-6,9-12H2,1-2H3,(H2,21,23)
InChIKeyXBFMVSHFUKVWHF-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.58
Rot. Bonds7

About methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate

methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate (PubChem CID 139442666) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate
PubChem CID139442666
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Namemethyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate
SMILESCNc1[nH]c2cc(C(=O)OC)ccc2c1/C(N)=N/CCCN1CCCCC1
InChIInChI=1S/C20H29N5O2/c1-22-19-17(15-8-7-14(20(26)27-2)13-16(15)24-19)18(21)23-9-6-12-25-10-4-3-5-11-25/h7-8,13,22,24H,3-6,9-12H2,1-2H3,(H2,21,23)
InChIKeyXBFMVSHFUKVWHF-UHFFFAOYSA-N
XLogP2.58
TPSA95.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate (CID 139442666) is methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate is CNc1[nH]c2cc(C(=O)OC)ccc2c1/C(N)=N/CCCN1CCCCC1.
What is the InChIKey of methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate?
The InChIKey is XBFMVSHFUKVWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-22-19-17(15-8-7-14(20(26)27-2)13-16(15)24-19)18(21)23-9-6-12-25-10-4-3-5-11-25/h7-8,13,22,24H,3-6,9-12H2,1-2H3,(H2,21,23).
What are the key properties of methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate?
methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate has a molecular weight of 371.49 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-3-[N'-(3-piperidin-1-ylpropyl)carbamimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 139442666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).