N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N7O6 — CID 42625306

IUPACN-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CNC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O2.2C2HF3O2/c19-18(21-7-3-5-13-9-20-11-23-13)25-16(26)10-22-17(27)15-8-12-4-1-2-6-14(12)24-15;2*3-2(4,5)1(6)7/h1-2,4,6,8-9,11,24H,3,5,7,10H2,(H,20,23)(H,22,27)(H3,19,21,25,26);2*(H,6,7)
InChIKeyGQXIJZBWCDYREE-UHFFFAOYSA-N
MW595.46 g/mol
LogP1.95
Rot. Bonds7

About N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 42625306) has the molecular formula C22H23F6N7O6 and a molecular weight of 595.46 g/mol. Its IUPAC name is N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID42625306
Molecular FormulaC22H23F6N7O6
Molecular Weight595.46 g/mol
Exact Mass595.16
IUPAC NameN-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CNC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O2.2C2HF3O2/c19-18(21-7-3-5-13-9-20-11-23-13)25-16(26)10-22-17(27)15-8-12-4-1-2-6-14(12)24-15;2*3-2(4,5)1(6)7/h1-2,4,6,8-9,11,24H,3,5,7,10H2,(H,20,23)(H,22,27)(H3,19,21,25,26);2*(H,6,7)
InChIKeyGQXIJZBWCDYREE-UHFFFAOYSA-N
XLogP1.95
TPSA215.65 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.46
LogP ≤ 51.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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'}

Analyze N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 42625306) is N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is N/C(=N\CCCc1cnc[nH]1)NC(=O)CNC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GQXIJZBWCDYREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2.2C2HF3O2/c19-18(21-7-3-5-13-9-20-11-23-13)25-16(26)10-22-17(27)15-8-12-4-1-2-6-14(12)24-15;2*3-2(4,5)1(6)7/h1-2,4,6,8-9,11,24H,3,5,7,10H2,(H,20,23)(H,22,27)(H3,19,21,25,26);2*(H,6,7).
What are the key properties of N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.46 g/mol, XLogP of 1.95, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 42625306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).