1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide

C30H27N5O2 — CID 10929059

IUPAC1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3ccncc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C30H27N5O2/c1-37-27-12-6-11-25-24(27)18-26(35(25)19-20-7-5-10-23(17-20)29(31)32)30(36)34-28(21-8-3-2-4-9-21)22-13-15-33-16-14-22/h2-18,28H,19H2,1H3,(H3,31,32)(H,34,36)
InChIKeyOKUKUPFPZWOTSG-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.90
Rot. Bonds8

About 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide

1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide (PubChem CID 10929059) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
PubChem CID10929059
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3ccncc3)cc3c(OC)cccc32)c1
InChIInChI=1S/C30H27N5O2/c1-37-27-12-6-11-25-24(27)18-26(35(25)19-20-7-5-10-23(17-20)29(31)32)30(36)34-28(21-8-3-2-4-9-21)22-13-15-33-16-14-22/h2-18,28H,19H2,1H3,(H3,31,32)(H,34,36)
InChIKeyOKUKUPFPZWOTSG-UHFFFAOYSA-N
XLogP4.90
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide (CID 10929059) is 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3ccncc3)cc3c(OC)cccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide?
The InChIKey is OKUKUPFPZWOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-37-27-12-6-11-25-24(27)18-26(35(25)19-20-7-5-10-23(17-20)29(31)32)30(36)34-28(21-8-3-2-4-9-21)22-13-15-33-16-14-22/h2-18,28H,19H2,1H3,(H3,31,32)(H,34,36).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 10929059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).