benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate

C24H22N2O4S — CID 6734109

IUPACbenzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccsc1
InChIInChI=1S/C24H22N2O4S/c27-23(29-14-17-6-2-1-3-7-17)22(26-24(28)30-15-18-10-11-31-16-18)12-19-13-25-21-9-5-4-8-20(19)21/h1-11,13,16,22,25H,12,14-15H2,(H,26,28)
InChIKeyOHFGSSOOKLEJNX-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.81
Rot. Bonds8

About benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate

benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate (PubChem CID 6734109) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
PubChem CID6734109
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Namebenzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccsc1
InChIInChI=1S/C24H22N2O4S/c27-23(29-14-17-6-2-1-3-7-17)22(26-24(28)30-15-18-10-11-31-16-18)12-19-13-25-21-9-5-4-8-20(19)21/h1-11,13,16,22,25H,12,14-15H2,(H,26,28)
InChIKeyOHFGSSOOKLEJNX-UHFFFAOYSA-N
XLogP4.81
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 6737186
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate
CID 25186248
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate (CID 6734109) is benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)OCc1ccsc1.
What is the InChIKey of benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate?
The InChIKey is OHFGSSOOKLEJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c27-23(29-14-17-6-2-1-3-7-17)22(26-24(28)30-15-18-10-11-31-16-18)12-19-13-25-21-9-5-4-8-20(19)21/h1-11,13,16,22,25H,12,14-15H2,(H,26,28).
What are the key properties of benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate?
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate has a molecular weight of 434.52 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 6734109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).