1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate

C30H28N6O5 — CID 167341161

IUPAC1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)OC(C)CNC(=O)OC)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1
InChIInChI=1S/C30H28N6O5/c1-18(16-35-30(38)39-2)40-28(37)26-14-20-8-9-21(27(31)32)15-25(20)36(26)17-22-13-23(41-29-33-10-5-11-34-29)12-19-6-3-4-7-24(19)22/h3-15,18H,16-17H2,1-2H3,(H3,31,32)(H,35,38)
InChIKeyUCFWMDPLOQXDTA-UHFFFAOYSA-N
MW552.59 g/mol
LogP4.61
Rot. Bonds9

About 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate

1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate (PubChem CID 167341161) has the molecular formula C30H28N6O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Name1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate
PubChem CID167341161
Molecular FormulaC30H28N6O5
Molecular Weight552.59 g/mol
Exact Mass552.21
IUPAC Name1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)OC(C)CNC(=O)OC)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1
InChIInChI=1S/C30H28N6O5/c1-18(16-35-30(38)39-2)40-28(37)26-14-20-8-9-21(27(31)32)15-25(20)36(26)17-22-13-23(41-29-33-10-5-11-34-29)12-19-6-3-4-7-24(19)22/h3-15,18H,16-17H2,1-2H3,(H3,31,32)(H,35,38)
InChIKeyUCFWMDPLOQXDTA-UHFFFAOYSA-N
XLogP4.61
TPSA154.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 147746992
N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 167340787
1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
CID 167340909
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 167341207
methyl N-[(7-carbamimidoylnaphthalen-1-yl)methyl]carbamate
CID 74763858
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 146459738
6-carbamimidoyl-N-(cyclohexylmethyl)-1-[[4-(dimethylcarbamoyl)phenyl]methyl]indole-2-carboxamide
CID 146459806
1-(naphthalen-1-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)indole-6-carboximidamide
CID 146459868

Frequently Asked Questions

What is the IUPAC name of 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate?
The IUPAC name of 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate (CID 167341161) is 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate.
What is the SMILES notation for 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate?
The canonical SMILES for 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate is [H]/N=C(\N)c1ccc2cc(C(=O)OC(C)CNC(=O)OC)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1.
What is the InChIKey of 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate?
The InChIKey is UCFWMDPLOQXDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5/c1-18(16-35-30(38)39-2)40-28(37)26-14-20-8-9-21(27(31)32)15-25(20)36(26)17-22-13-23(41-29-33-10-5-11-34-29)12-19-6-3-4-7-24(19)22/h3-15,18H,16-17H2,1-2H3,(H3,31,32)(H,35,38).
What are the key properties of 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate?
1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate is sourced from PubChem (CID 167341161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).