tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate

C32H37N5O3 — CID 146460523

IUPACtert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C32H37N5O3/c1-32(2,3)40-31(39)36-14-12-21(13-15-36)19-35-30(38)28-17-25-10-11-26(29(33)34)18-27(25)37(28)20-22-8-9-23-6-4-5-7-24(23)16-22/h4-11,16-18,21H,12-15,19-20H2,1-3H3,(H3,33,34)(H,35,38)
InChIKeyFHVDLDCECQKHJF-UHFFFAOYSA-N
MW539.68 g/mol
LogP5.50
Rot. Bonds6

About tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 146460523) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID146460523
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Nametert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3ccc4ccccc4c3)c2c1
InChIInChI=1S/C32H37N5O3/c1-32(2,3)40-31(39)36-14-12-21(13-15-36)19-35-30(38)28-17-25-10-11-26(29(33)34)18-27(25)37(28)20-22-8-9-23-6-4-5-7-24(23)16-22/h4-11,16-18,21H,12-15,19-20H2,1-3H3,(H3,33,34)(H,35,38)
InChIKeyFHVDLDCECQKHJF-UHFFFAOYSA-N
XLogP5.50
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate with MolForge

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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-carbamoyl-2-fluorophenyl)methyl]-N-(cyclohexylmethyl)indole-2-carboxamide
CID 146459791
6-carbamimidoyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylcyclohexyl)indole-2-carboxamide
CID 146459930
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
CID 22626139
1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
N-(4-aminocyclohexyl)-6-(N'-methylcarbamimidoyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 167341123
1-benzyl-N-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 86877683
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
2-tert-butyl-4-[[[6-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-naphthalen-2-ylindole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 167313740
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 146460523) is tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate is [H]/N=C(\N)c1ccc2cc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3ccc4ccccc4c3)c2c1.
What is the InChIKey of tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is FHVDLDCECQKHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-32(2,3)40-31(39)36-14-12-21(13-15-36)19-35-30(38)28-17-25-10-11-26(29(33)34)18-27(25)37(28)20-22-8-9-23-6-4-5-7-24(23)16-22/h4-11,16-18,21H,12-15,19-20H2,1-3H3,(H3,33,34)(H,35,38).
What are the key properties of tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146460523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).