N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide

C28H31N5O — CID 167341123

IUPACN-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
SMILESC/N=C(\N)c1ccc2cc(C(=O)NC3CCC(N)CC3)n(Cc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C28H31N5O/c1-31-27(30)22-9-8-21-15-26(28(34)32-24-12-10-23(29)11-13-24)33(25(21)16-22)17-18-6-7-19-4-2-3-5-20(19)14-18/h2-9,14-16,23-24H,10-13,17,29H2,1H3,(H2,30,31)(H,32,34)
InChIKeyUTPITCIRLSQRSB-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.18
Rot. Bonds5

About N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide

N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide (PubChem CID 167341123) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
PubChem CID167341123
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
SMILESC/N=C(\N)c1ccc2cc(C(=O)NC3CCC(N)CC3)n(Cc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C28H31N5O/c1-31-27(30)22-9-8-21-15-26(28(34)32-24-12-10-23(29)11-13-24)33(25(21)16-22)17-18-6-7-19-4-2-3-5-20(19)14-18/h2-9,14-16,23-24H,10-13,17,29H2,1H3,(H2,30,31)(H,32,34)
InChIKeyUTPITCIRLSQRSB-UHFFFAOYSA-N
XLogP4.18
TPSA98.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
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

6-(N'-hydroxycarbamimidoyl)-1-(naphthalen-2-ylmethyl)-N-(piperidin-4-ylmethyl)indole-2-carboxamide
CID 151131483
6-carbamimidoyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylcyclohexyl)indole-2-carboxamide
CID 146459930
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
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
N-(diaminomethylidene)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 10712336
ethyl 4-[(1-benzylindole-2-carbonyl)amino]piperidine-1-carboxylate
CID 46491360
ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate
CID 174040782
1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 20801035
tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate
CID 175842902
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 167313753
N-(2-hydroxy-1-phenylethyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 135086954

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide (CID 167341123) is N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide is C/N=C(\N)c1ccc2cc(C(=O)NC3CCC(N)CC3)n(Cc3ccc4ccccc4c3)c2c1.
What is the InChIKey of N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide?
The InChIKey is UTPITCIRLSQRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-31-27(30)22-9-8-21-15-26(28(34)32-24-12-10-23(29)11-13-24)33(25(21)16-22)17-18-6-7-19-4-2-3-5-20(19)14-18/h2-9,14-16,23-24H,10-13,17,29H2,1H3,(H2,30,31)(H,32,34).
What are the key properties of N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide?
N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide is sourced from PubChem (CID 167341123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).