6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide

C28H31N5O2 — CID 156770640

IUPAC6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILESNC(=O)c1c(CO)c2ccc(/C(N)=N/C3CCC(N)CC3)cc2n1Cc1cccc2ccccc12
InChIInChI=1S/C28H31N5O2/c29-20-9-11-21(12-10-20)32-27(30)18-8-13-23-24(16-34)26(28(31)35)33(25(23)14-18)15-19-6-3-5-17-4-1-2-7-22(17)19/h1-8,13-14,20-21,34H,9-12,15-16,29H2,(H2,30,32)(H2,31,35)
InChIKeyXTGBPCGLLJAZSX-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.41
Rot. Bonds6

About 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide

6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide (PubChem CID 156770640) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound Name6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
PubChem CID156770640
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
SMILESNC(=O)c1c(CO)c2ccc(/C(N)=N/C3CCC(N)CC3)cc2n1Cc1cccc2ccccc12
InChIInChI=1S/C28H31N5O2/c29-20-9-11-21(12-10-20)32-27(30)18-8-13-23-24(16-34)26(28(31)35)33(25(23)14-18)15-19-6-3-5-17-4-1-2-7-22(17)19/h1-8,13-14,20-21,34H,9-12,15-16,29H2,(H2,30,32)(H2,31,35)
InChIKeyXTGBPCGLLJAZSX-UHFFFAOYSA-N
XLogP3.41
TPSA132.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide
CID 156770625
3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292
N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide
CID 167341024
6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 146459738
3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900234
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
1-[(2-chlorophenyl)methyl]-3-ethyl-2-propanoylindole-6-carboxamide
CID 10270421
N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 167340787
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
9-(naphthalen-1-ylmethyl)carbazole-4-carboxamide
CID 70088178
2-chloro-1-[(2-chlorophenyl)methyl]-3-ethylindole-6-carboxamide
CID 22627339
3-(aminomethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid;hydrochloride
CID 68579781

Frequently Asked Questions

What is the IUPAC name of 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The IUPAC name of 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide (CID 156770640) is 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The canonical SMILES for 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide is NC(=O)c1c(CO)c2ccc(/C(N)=N/C3CCC(N)CC3)cc2n1Cc1cccc2ccccc12.
What is the InChIKey of 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
The InChIKey is XTGBPCGLLJAZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c29-20-9-11-21(12-10-20)32-27(30)18-8-13-23-24(16-34)26(28(31)35)33(25(23)14-18)15-19-6-3-5-17-4-1-2-7-22(17)19/h1-8,13-14,20-21,34H,9-12,15-16,29H2,(H2,30,32)(H2,31,35).
What are the key properties of 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide?
6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N'-(4-aminocyclohexyl)carbamimidoyl]-3-(hydroxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 156770640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).