N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide

C40H39N3O2 — CID 10507700

IUPACN-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(CC(Cc2c[nH]c3ccccc23)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)=O)c1
InChIInChI=1S/C40H39N3O2/c1-30(44)43(28-31-15-14-22-37(25-31)45-2)29-36(26-32-27-41-39-24-13-12-23-38(32)39)42-40(33-16-6-3-7-17-33,34-18-8-4-9-19-34)35-20-10-5-11-21-35/h3-25,27,36,41-42H,26,28-29H2,1-2H3
InChIKeyWYRMLCWYGQABMS-UHFFFAOYSA-N
MW593.77 g/mol
LogP7.72
Rot. Bonds12

About N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide

N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 10507700) has the molecular formula C40H39N3O2 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID10507700
Molecular FormulaC40H39N3O2
Molecular Weight593.77 g/mol
Exact Mass593.30
IUPAC NameN-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(CC(Cc2c[nH]c3ccccc23)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)=O)c1
InChIInChI=1S/C40H39N3O2/c1-30(44)43(28-31-15-14-22-37(25-31)45-2)29-36(26-32-27-41-39-24-13-12-23-38(32)39)42-40(33-16-6-3-7-17-33,34-18-8-4-9-19-34)35-20-10-5-11-21-35/h3-25,27,36,41-42H,26,28-29H2,1-2H3
InChIKeyWYRMLCWYGQABMS-UHFFFAOYSA-N
XLogP7.72
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-N-benzyl-3-(1H-indol-3-yl)-1-N-methyl-2-N-tritylpropane-1,2-diamine;ethane
CID 91359287
(2S)-3-(1H-indol-3-yl)-2-[(3-methoxyphenyl)methylamino]propan-1-ol
CID 122600778
3-(1H-indol-3-yl)-2-N-tritylpropane-1,2-diamine
CID 10717575
4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid
CID 18709617
4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]benzoic acid
CID 15549914
3-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4782159
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
N-[(2R)-1-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 67701715
N-[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 54139796
methyl 2-[4-[2-[[(2R)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]acetate
CID 18709611
2-[4-[2-[[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethoxy]phenyl]-N-methylacetamide
CID 18709653

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 10507700) is N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CN(CC(Cc2c[nH]c3ccccc23)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(C)=O)c1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is WYRMLCWYGQABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O2/c1-30(44)43(28-31-15-14-22-37(25-31)45-2)29-36(26-32-27-41-39-24-13-12-23-38(32)39)42-40(33-16-6-3-7-17-33,34-18-8-4-9-19-34)35-20-10-5-11-21-35/h3-25,27,36,41-42H,26,28-29H2,1-2H3.
What are the key properties of N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide?
N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 593.77 g/mol, XLogP of 7.72, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-2-(tritylamino)propyl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 10507700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).