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

C29H25N5O — CID 11037866

IUPAC1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3ccncc3)cc3ccccc32)c1
InChIInChI=1S/C29H25N5O/c30-28(31)24-11-6-7-20(17-24)19-34-25-12-5-4-10-23(25)18-26(34)29(35)33-27(21-8-2-1-3-9-21)22-13-15-32-16-14-22/h1-18,27H,19H2,(H3,30,31)(H,33,35)
InChIKeyNTDHKQLMPDAVDU-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.89
Rot. Bonds7

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

1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide (PubChem CID 11037866) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
PubChem CID11037866
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3ccncc3)cc3ccccc32)c1
InChIInChI=1S/C29H25N5O/c30-28(31)24-11-6-7-20(17-24)19-34-25-12-5-4-10-23(25)18-26(34)29(35)33-27(21-8-2-1-3-9-21)22-13-15-32-16-14-22/h1-18,27H,19H2,(H3,30,31)(H,33,35)
InChIKeyNTDHKQLMPDAVDU-UHFFFAOYSA-N
XLogP4.89
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[(3-carbamimidoylphenyl)methyl]-N-ethylindole-2-carboxamide
CID 141010603
1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70171550
1-[(3-carbamimidoylphenyl)methyl]-N-[(4-chlorophenyl)methyl]indole-2-carboxamide
CID 10905825
1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
CID 18327585
bis([4-[[[1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium);bis(2,2,2-trifluoroacetate)
CID 139902848
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carboxamide
CID 10946700
benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-fluoroindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium;chloride;hydrochloride
CID 18327596
N-(2-hydroxy-1-phenylethyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 135086954
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
1-[(3-carbamimidoylphenyl)methyl]-4-hydroxy-N-(pyren-1-ylmethyl)indole-2-carboxamide
CID 10918387
1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 18327666

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide?
The IUPAC name of 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide (CID 11037866) is 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3ccncc3)cc3ccccc32)c1.
What is the InChIKey of 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide?
The InChIKey is NTDHKQLMPDAVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O/c30-28(31)24-11-6-7-20(17-24)19-34-25-12-5-4-10-23(25)18-26(34)29(35)33-27(21-8-2-1-3-9-21)22-13-15-32-16-14-22/h1-18,27H,19H2,(H3,30,31)(H,33,35).
What are the key properties of 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide?
1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamimidoylphenyl)methyl]-N-[phenyl(pyridin-4-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 11037866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).