N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide

C32H30N6O2 — CID 10907552

IUPACN,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C32H30N6O2/c33-30(34)24-10-4-8-22(14-24)18-37-32(39)29-17-26-16-27(40-20-21-6-2-1-3-7-21)12-13-28(26)38(29)19-23-9-5-11-25(15-23)31(35)36/h1-17H,18-20H2,(H3,33,34)(H3,35,36)(H,37,39)
InChIKeyDMUWRNDTNGVXSO-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.77
Rot. Bonds10

About N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide

N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide (PubChem CID 10907552) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide.

Molecular Properties

Compound NameN,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide
PubChem CID10907552
Molecular FormulaC32H30N6O2
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC NameN,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C32H30N6O2/c33-30(34)24-10-4-8-22(14-24)18-37-32(39)29-17-26-16-27(40-20-21-6-2-1-3-7-21)12-13-28(26)38(29)19-23-9-5-11-25(15-23)31(35)36/h1-17H,18-20H2,(H3,33,34)(H3,35,36)(H,37,39)
InChIKeyDMUWRNDTNGVXSO-UHFFFAOYSA-N
XLogP4.77
TPSA143.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.77
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide?
The IUPAC name of N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide (CID 10907552) is N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide.
What is the SMILES notation for N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide?
The canonical SMILES for N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide?
The InChIKey is DMUWRNDTNGVXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2/c33-30(34)24-10-4-8-22(14-24)18-37-32(39)29-17-26-16-27(40-20-21-6-2-1-3-7-21)12-13-28(26)38(29)19-23-9-5-11-25(15-23)31(35)36/h1-17H,18-20H2,(H3,33,34)(H3,35,36)(H,37,39).
What are the key properties of N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide?
N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.77, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxamide is sourced from PubChem (CID 10907552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).