3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide

C27H30N6O — CID 167341292

IUPAC3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2c(N)c(C(=O)NC3CCC(N)CC3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C27H30N6O/c28-19-9-11-20(12-10-19)32-27(34)25-24(29)22-13-8-17(26(30)31)14-23(22)33(25)15-18-6-3-5-16-4-1-2-7-21(16)18/h1-8,13-14,19-20H,9-12,15,28-29H2,(H3,30,31)(H,32,34)
InChIKeyPXKVFAXYDWZMAW-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.71
Rot. Bonds5

About 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide

3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide (PubChem CID 167341292) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
PubChem CID167341292
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2c(N)c(C(=O)NC3CCC(N)CC3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C27H30N6O/c28-19-9-11-20(12-10-19)32-27(34)25-24(29)22-13-8-17(26(30)31)14-23(22)33(25)15-18-6-3-5-16-4-1-2-7-21(16)18/h1-8,13-14,19-20H,9-12,15,28-29H2,(H3,30,31)(H,32,34)
InChIKeyPXKVFAXYDWZMAW-UHFFFAOYSA-N
XLogP3.71
TPSA135.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.71
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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Related Compounds

N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide
CID 167341024
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 167340787
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 156770640
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
3-carbamimidoyl-N-[(4-carbamimidoylphenyl)methyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 146459893
6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 167341226
1-(naphthalen-1-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)indole-6-carboximidamide
CID 146459868
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate
CID 174040770
N-cyclopropyl-2-naphthalen-1-ylacetamide
CID 976036

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The IUPAC name of 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide (CID 167341292) is 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide is [H]/N=C(\N)c1ccc2c(N)c(C(=O)NC3CCC(N)CC3)n(Cc3cccc4ccccc34)c2c1.
What is the InChIKey of 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The InChIKey is PXKVFAXYDWZMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c28-19-9-11-20(12-10-19)32-27(34)25-24(29)22-13-8-17(26(30)31)14-23(22)33(25)15-18-6-3-5-16-4-1-2-7-21(16)18/h1-8,13-14,19-20H,9-12,15,28-29H2,(H3,30,31)(H,32,34).
What are the key properties of 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 167341292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).