6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide

C25H29N5O3 — CID 146460064

IUPAC6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2c(O)c(C(=O)NCC3CCCCC3)n(Cc3ccc(C(N)=O)cc3)c2c1
InChIInChI=1S/C25H29N5O3/c26-23(27)18-10-11-19-20(12-18)30(14-16-6-8-17(9-7-16)24(28)32)21(22(19)31)25(33)29-13-15-4-2-1-3-5-15/h6-12,15,31H,1-5,13-14H2,(H3,26,27)(H2,28,32)(H,29,33)
InChIKeyARQUPZOARBGSMM-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.09
Rot. Bonds7

About 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide

6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide (PubChem CID 146460064) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide
PubChem CID146460064
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2c(O)c(C(=O)NCC3CCCCC3)n(Cc3ccc(C(N)=O)cc3)c2c1
InChIInChI=1S/C25H29N5O3/c26-23(27)18-10-11-19-20(12-18)30(14-16-6-8-17(9-7-16)24(28)32)21(22(19)31)25(33)29-13-15-4-2-1-3-5-15/h6-12,15,31H,1-5,13-14H2,(H3,26,27)(H2,28,32)(H,29,33)
InChIKeyARQUPZOARBGSMM-UHFFFAOYSA-N
XLogP3.09
TPSA147.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.09
H-Bond Donors ≤ 55
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 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide (CID 146460064) is 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide is [H]/N=C(\N)c1ccc2c(O)c(C(=O)NCC3CCCCC3)n(Cc3ccc(C(N)=O)cc3)c2c1.
What is the InChIKey of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide?
The InChIKey is ARQUPZOARBGSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c26-23(27)18-10-11-19-20(12-18)30(14-16-6-8-17(9-7-16)24(28)32)21(22(19)31)25(33)29-13-15-4-2-1-3-5-15/h6-12,15,31H,1-5,13-14H2,(H3,26,27)(H2,28,32)(H,29,33).
What are the key properties of 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide?
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(cyclohexylmethyl)-3-hydroxyindole-2-carboxamide is sourced from PubChem (CID 146460064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).