N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide

C27H25N5O — CID 10094509

IUPACN'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/[C@H](Cc2c[nH]c3ccccc23)c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C27H25N5O/c1-33-21-13-11-19(12-14-21)26(28)31-24(15-20-16-29-23-10-6-5-9-22(20)23)27-30-17-25(32-27)18-7-3-2-4-8-18/h2-14,16-17,24,29H,15H2,1H3,(H2,28,31)(H,30,32)/t24-/m1/s1
InChIKeyFPROEWGCWWRFDP-XMMPIXPASA-N
MW435.53 g/mol
LogP5.26
Rot. Bonds7

About N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide

N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide (PubChem CID 10094509) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide
PubChem CID10094509
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC NameN'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/[C@H](Cc2c[nH]c3ccccc23)c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C27H25N5O/c1-33-21-13-11-19(12-14-21)26(28)31-24(15-20-16-29-23-10-6-5-9-22(20)23)27-30-17-25(32-27)18-7-3-2-4-8-18/h2-14,16-17,24,29H,15H2,1H3,(H2,28,31)(H,30,32)/t24-/m1/s1
InChIKeyFPROEWGCWWRFDP-XMMPIXPASA-N
XLogP5.26
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 16114404
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
CID 16114291
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
CID 24853793
[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide?
The IUPAC name of N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide (CID 10094509) is N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide?
The canonical SMILES for N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide is COc1ccc(/C(N)=N/[C@H](Cc2c[nH]c3ccccc23)c2ncc(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide?
The InChIKey is FPROEWGCWWRFDP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25N5O/c1-33-21-13-11-19(12-14-21)26(28)31-24(15-20-16-29-23-10-6-5-9-22(20)23)27-30-17-25(32-27)18-7-3-2-4-8-18/h2-14,16-17,24,29H,15H2,1H3,(H2,28,31)(H,30,32)/t24-/m1/s1.
What are the key properties of N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide?
N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide has a molecular weight of 435.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-4-methoxybenzenecarboximidamide is sourced from PubChem (CID 10094509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).