6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide

C33H26N6O2 — CID 147392136

IUPAC6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C33H26N6O2/c34-31(35)23-12-11-22-18-30(39(29(22)19-23)20-24-8-5-7-21-6-1-2-9-27(21)24)33(41)38-26-15-13-25(14-16-26)37-32(40)28-10-3-4-17-36-28/h1-19H,20H2,(H3,34,35)(H,37,40)(H,38,41)
InChIKeyDNBOVDJLGRAWPT-UHFFFAOYSA-N
MW538.61 g/mol
LogP6.03
Rot. Bonds7

About 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide

6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide (PubChem CID 147392136) has the molecular formula C33H26N6O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
PubChem CID147392136
Molecular FormulaC33H26N6O2
Molecular Weight538.61 g/mol
Exact Mass538.21
IUPAC Name6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C33H26N6O2/c34-31(35)23-12-11-22-18-30(39(29(22)19-23)20-24-8-5-7-21-6-1-2-9-27(21)24)33(41)38-26-15-13-25(14-16-26)37-32(40)28-10-3-4-17-36-28/h1-19H,20H2,(H3,34,35)(H,37,40)(H,38,41)
InChIKeyDNBOVDJLGRAWPT-UHFFFAOYSA-N
XLogP6.03
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 56.03
H-Bond Donors ≤ 54
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

6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
CID 167340909
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
1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate
CID 167341161
6-carbamimidoyl-1-[(4-carbamoylphenyl)methyl]-N-(6-pyrrolidin-1-yl-2-pyridinyl)indole-2-carboxamide
CID 146459938
6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 146459738
3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide (CID 147392136) is 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3)n(Cc3cccc4ccccc34)c2c1.
What is the InChIKey of 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide?
The InChIKey is DNBOVDJLGRAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O2/c34-31(35)23-12-11-22-18-30(39(29(22)19-23)20-24-8-5-7-21-6-1-2-9-27(21)24)33(41)38-26-15-13-25(14-16-26)37-32(40)28-10-3-4-17-36-28/h1-19H,20H2,(H3,34,35)(H,37,40)(H,38,41).
What are the key properties of 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide?
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 6.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide is sourced from PubChem (CID 147392136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).