ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate

C32H36N6O5 — CID 174040782

IUPACethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate
SMILESCCOC(=O)Nc1c(C(=O)NC2CCC(N)CC2)n(Cc2ccc(Oc3ccccc3)cc2)c2cc(C(N)=NO)ccc12
InChIInChI=1S/C32H36N6O5/c1-2-42-32(40)36-28-26-17-10-21(30(34)37-41)18-27(26)38(29(28)31(39)35-23-13-11-22(33)12-14-23)19-20-8-15-25(16-9-20)43-24-6-4-3-5-7-24/h3-10,15-18,22-23,41H,2,11-14,19,33H2,1H3,(H2,34,37)(H,35,39)(H,36,40)
InChIKeyUZXFENMTGQPALG-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.14
Rot. Bonds9

About ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate

ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate (PubChem CID 174040782) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate
PubChem CID174040782
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Nameethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate
SMILESCCOC(=O)Nc1c(C(=O)NC2CCC(N)CC2)n(Cc2ccc(Oc3ccccc3)cc2)c2cc(C(N)=NO)ccc12
InChIInChI=1S/C32H36N6O5/c1-2-42-32(40)36-28-26-17-10-21(30(34)37-41)18-27(26)38(29(28)31(39)35-23-13-11-22(33)12-14-23)19-20-8-15-25(16-9-20)43-24-6-4-3-5-7-24/h3-10,15-18,22-23,41H,2,11-14,19,33H2,1H3,(H2,34,37)(H,35,39)(H,36,40)
InChIKeyUZXFENMTGQPALG-UHFFFAOYSA-N
XLogP5.14
TPSA166.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 167341123
N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 167340787
3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
[amino-[2-[(4-aminocyclohexyl)carbamoyl]-1-[2-(benzenesulfonyl)ethyl]-3-nitrosoindol-6-yl]methylidene]azanium
CID 167340849
N-(4-aminocyclohexyl)-3-[(6-amino-3-pyridinyl)oxy]-5-phenoxybenzamide
CID 141280523
N-(4-aminocyclohexyl)-5-phenoxyfuran-2-carboxamide;hydrochloride
CID 119476761
6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide
CID 151131483
N-(4-aminocyclohexyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119474893
ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate
CID 66818762
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013
ethyl 4-[(4-pyridin-3-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 47990681

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate?
The IUPAC name of ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate (CID 174040782) is ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate?
The canonical SMILES for ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate is CCOC(=O)Nc1c(C(=O)NC2CCC(N)CC2)n(Cc2ccc(Oc3ccccc3)cc2)c2cc(C(N)=NO)ccc12.
What is the InChIKey of ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate?
The InChIKey is UZXFENMTGQPALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-2-42-32(40)36-28-26-17-10-21(30(34)37-41)18-27(26)38(29(28)31(39)35-23-13-11-22(33)12-14-23)19-20-8-15-25(16-9-20)43-24-6-4-3-5-7-24/h3-10,15-18,22-23,41H,2,11-14,19,33H2,1H3,(H2,34,37)(H,35,39)(H,36,40).
What are the key properties of ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate?
ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate has a molecular weight of 584.68 g/mol, XLogP of 5.14, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate is sourced from PubChem (CID 174040782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).