[3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate

C40H37N3O4 — CID 3849199

IUPAC[3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2[nH]cc(CCNC(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C40H37N3O4/c1-29(43-39(45)46-28-30-14-6-2-7-15-30)38(44)47-35-22-23-37-36(26-35)31(27-41-37)24-25-42-40(32-16-8-3-9-17-32,33-18-10-4-11-19-33)34-20-12-5-13-21-34/h2-23,26-27,29,41-42H,24-25,28H2,1H3,(H,43,45)
InChIKeyYCBHZQRQYLKSRS-UHFFFAOYSA-N
MW623.75 g/mol
LogP7.51
Rot. Bonds12

About [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate

[3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 3849199) has the molecular formula C40H37N3O4 and a molecular weight of 623.75 g/mol. Its IUPAC name is [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID3849199
Molecular FormulaC40H37N3O4
Molecular Weight623.75 g/mol
Exact Mass623.28
IUPAC Name[3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2[nH]cc(CCNC(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C40H37N3O4/c1-29(43-39(45)46-28-30-14-6-2-7-15-30)38(44)47-35-22-23-37-36(26-35)31(27-41-37)24-25-42-40(32-16-8-3-9-17-32,33-18-10-4-11-19-33)34-20-12-5-13-21-34/h2-23,26-27,29,41-42H,24-25,28H2,1H3,(H,43,45)
InChIKeyYCBHZQRQYLKSRS-UHFFFAOYSA-N
XLogP7.51
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[5-(propan-2-ylcarbamoyl)-1H-indol-3-yl]ethyl]carbamate
CID 131712085
benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
CID 71313888
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
CID 163199434
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
2-[5-[[(2R)-oxiran-2-yl]methoxy]-1H-indol-3-yl]-N-tritylethanamine
CID 7072108
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
benzyl 2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoyl]amino]acetate
CID 7072534
5-methyl-N-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]-2-propan-2-ylbenzamide
CID 70697319
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876

Frequently Asked Questions

What is the IUPAC name of [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate (CID 3849199) is [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate is CC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2[nH]cc(CCNC(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YCBHZQRQYLKSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O4/c1-29(43-39(45)46-28-30-14-6-2-7-15-30)38(44)47-35-22-23-37-36(26-35)31(27-41-37)24-25-42-40(32-16-8-3-9-17-32,33-18-10-4-11-19-33)34-20-12-5-13-21-34/h2-23,26-27,29,41-42H,24-25,28H2,1H3,(H,43,45).
What are the key properties of [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate?
[3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 623.75 g/mol, XLogP of 7.51, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(tritylamino)ethyl]-1H-indol-5-yl] 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 3849199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).