6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide

C25H28FN5O2 — CID 146459791

IUPAC6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCCCC3)n(Cc3ccc(C(N)=O)cc3F)c2c1
InChIInChI=1S/C25H28FN5O2/c26-20-10-18(24(29)32)8-9-19(20)14-31-21-12-17(23(27)28)7-6-16(21)11-22(31)25(33)30-13-15-4-2-1-3-5-15/h6-12,15H,1-5,13-14H2,(H3,27,28)(H2,29,32)(H,30,33)
InChIKeyZKNUUJAUAHVHSR-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.52
Rot. Bonds7

About 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide

6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide (PubChem CID 146459791) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide
PubChem CID146459791
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCCCC3)n(Cc3ccc(C(N)=O)cc3F)c2c1
InChIInChI=1S/C25H28FN5O2/c26-20-10-18(24(29)32)8-9-19(20)14-31-21-12-17(23(27)28)7-6-16(21)11-22(31)25(33)30-13-15-4-2-1-3-5-15/h6-12,15H,1-5,13-14H2,(H3,27,28)(H2,29,32)(H,30,33)
InChIKeyZKNUUJAUAHVHSR-UHFFFAOYSA-N
XLogP3.52
TPSA126.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide
CID 146459806
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide
CID 146460064
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide
CID 146459938
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
6-carbamimidoyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylcyclohexyl)indole-2-carboxamide
CID 146459930
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
2-[5-[[(6-carbamimidoyl-1-methylindole-2-carbonyl)amino]methyl]-2-oxopyrrolidin-3-yl]acetic acid
CID 139679310
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
4-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-3-fluorobenzamide
CID 61233906

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide (CID 146459791) is 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCCCC3)n(Cc3ccc(C(N)=O)cc3F)c2c1.
What is the InChIKey of 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide?
The InChIKey is ZKNUUJAUAHVHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-20-10-18(24(29)32)8-9-19(20)14-31-21-12-17(23(27)28)7-6-16(21)11-22(31)25(33)30-13-15-4-2-1-3-5-15/h6-12,15H,1-5,13-14H2,(H3,27,28)(H2,29,32)(H,30,33).
What are the key properties of 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide?
6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-1-[(4-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide is sourced from PubChem (CID 146459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).