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

C27H29N5O — CID 167341024

IUPACN-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide
SMILES[H]/N=C(\N)c1ccc2c(C(=O)NC3CCC(N)CC3)cn(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C27H29N5O/c28-20-9-11-21(12-10-20)31-27(33)24-16-32(25-14-18(26(29)30)8-13-23(24)25)15-19-6-3-5-17-4-1-2-7-22(17)19/h1-8,13-14,16,20-21H,9-12,15,28H2,(H3,29,30)(H,31,33)
InChIKeyUIMBFAFCBBEHBT-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.13
Rot. Bonds5

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

N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide (PubChem CID 167341024) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide
PubChem CID167341024
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC NameN-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide
SMILES[H]/N=C(\N)c1ccc2c(C(=O)NC3CCC(N)CC3)cn(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C27H29N5O/c28-20-9-11-21(12-10-20)31-27(33)24-16-32(25-14-18(26(29)30)8-13-23(24)25)15-19-6-3-5-17-4-1-2-7-22(17)19/h1-8,13-14,16,20-21H,9-12,15,28H2,(H3,29,30)(H,31,33)
InChIKeyUIMBFAFCBBEHBT-UHFFFAOYSA-N
XLogP4.13
TPSA109.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.13
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

3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 167340787
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 167341226
1-benzyl-N-cyclopentylindole-3-carboxamide
CID 26721989
1-(naphthalen-1-ylmethyl)indole-3-carboxylic acid
CID 91690124
N-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]benzamide
CID 2802697
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
1-(naphthalen-1-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)indole-6-carboximidamide
CID 146459868
6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 147746992

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide (CID 167341024) is N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide is [H]/N=C(\N)c1ccc2c(C(=O)NC3CCC(N)CC3)cn(Cc3cccc4ccccc34)c2c1.
What is the InChIKey of N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide?
The InChIKey is UIMBFAFCBBEHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c28-20-9-11-21(12-10-20)31-27(33)24-16-32(25-14-18(26(29)30)8-13-23(24)25)15-19-6-3-5-17-4-1-2-7-22(17)19/h1-8,13-14,16,20-21H,9-12,15,28H2,(H3,29,30)(H,31,33).
What are the key properties of N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide?
N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 167341024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).