(2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide

C49H45FN4O5 — CID 91318196

IUPAC(2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H](CCC(=O)N(C)C(=O)c2[nH]c3ccccc3c2Cc2ccc(F)cc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C49H45FN4O5/c1-54(48(57)46-40(31-33-23-25-37(50)26-24-33)39-21-13-14-22-41(39)51-46)45(55)30-28-42(47(56)52-43-32-38(58-2)27-29-44(43)59-3)53-49(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-27,29,32,42,51,53H,28,30-31H2,1-3H3,(H,52,56)/t42-/m0/s1
InChIKeyUEWRZYQAEBMHMU-WBCKFURZSA-N
MW788.92 g/mol
LogP8.88
Rot. Bonds15

About (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide

(2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide (PubChem CID 91318196) has the molecular formula C49H45FN4O5 and a molecular weight of 788.92 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide
PubChem CID91318196
Molecular FormulaC49H45FN4O5
Molecular Weight788.92 g/mol
Exact Mass788.34
IUPAC Name(2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide
SMILESCOc1ccc(OC)c(NC(=O)[C@H](CCC(=O)N(C)C(=O)c2[nH]c3ccccc3c2Cc2ccc(F)cc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C49H45FN4O5/c1-54(48(57)46-40(31-33-23-25-37(50)26-24-33)39-21-13-14-22-41(39)51-46)45(55)30-28-42(47(56)52-43-32-38(58-2)27-29-44(43)59-3)53-49(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-27,29,32,42,51,53H,28,30-31H2,1-3H3,(H,52,56)/t42-/m0/s1
InChIKeyUEWRZYQAEBMHMU-WBCKFURZSA-N
XLogP8.88
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.92
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10454026
N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
CID 122178767
1H-indol-2-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 455444
(5-fluoro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4912133
5-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 25141538
(6-methoxy-1H-indol-2-yl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 38417721
N-(2,5-dimethoxyphenyl)-2-{3-[(2-fluorophenyl)carbonyl]-1H-indol-1-yl}acetamide
CID 4019358
2-(8-Methoxy-1-oxo-3-phenyl-1,9-dihydro-beta-carbolin-2-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10481065
N-(2,5-Dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 16025920
3-(5-Fluoro-2-phenyl-1H-indol-3-yl)-1-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propan-1-one
CID 44274326
N-(3-Fluoro-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 53248212
N-(3-Fluoro-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-5-methoxy-1H-indole-2-carboxamide
CID 53248260

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide?
The IUPAC name of (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide (CID 91318196) is (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide.
What is the SMILES notation for (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide?
The canonical SMILES for (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide is COc1ccc(OC)c(NC(=O)[C@H](CCC(=O)N(C)C(=O)c2[nH]c3ccccc3c2Cc2ccc(F)cc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide?
The InChIKey is UEWRZYQAEBMHMU-WBCKFURZSA-N. The full InChI is InChI=1S/C49H45FN4O5/c1-54(48(57)46-40(31-33-23-25-37(50)26-24-33)39-21-13-14-22-41(39)51-46)45(55)30-28-42(47(56)52-43-32-38(58-2)27-29-44(43)59-3)53-49(34-15-7-4-8-16-34,35-17-9-5-10-18-35)36-19-11-6-12-20-36/h4-27,29,32,42,51,53H,28,30-31H2,1-3H3,(H,52,56)/t42-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide?
(2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide has a molecular weight of 788.92 g/mol, XLogP of 8.88, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethoxyphenyl)-N'-[3-[(4-fluorophenyl)methyl]-1H-indole-2-carbonyl]-N'-methyl-2-(tritylamino)pentanediamide is sourced from PubChem (CID 91318196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).