[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

C27H22ClN3O6 — CID 2393443

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C27H22ClN3O6/c28-18-7-5-16(6-8-18)26(33)31-22(11-17-13-29-21-4-2-1-3-20(17)21)27(34)35-14-25(32)30-19-9-10-23-24(12-19)37-15-36-23/h1-10,12-13,22,29H,11,14-15H2,(H,30,32)(H,31,33)/t22-/m0/s1
InChIKeyLABLRHKLRHDCHI-QFIPXVFZSA-N
MW519.94 g/mol
LogP4.07
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 2393443) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
PubChem CID2393443
Molecular FormulaC27H22ClN3O6
Molecular Weight519.94 g/mol
Exact Mass519.12
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
SMILESO=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C27H22ClN3O6/c28-18-7-5-16(6-8-18)26(33)31-22(11-17-13-29-21-4-2-1-3-20(17)21)27(34)35-14-25(32)30-19-9-10-23-24(12-19)37-15-36-23/h1-10,12-13,22,29H,11,14-15H2,(H,30,32)(H,31,33)/t22-/m0/s1
InChIKeyLABLRHKLRHDCHI-QFIPXVFZSA-N
XLogP4.07
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate (CID 2393443) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is LABLRHKLRHDCHI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22ClN3O6/c28-18-7-5-16(6-8-18)26(33)31-22(11-17-13-29-21-4-2-1-3-20(17)21)27(34)35-14-25(32)30-19-9-10-23-24(12-19)37-15-36-23/h1-10,12-13,22,29H,11,14-15H2,(H,30,32)(H,31,33)/t22-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 519.94 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 2393443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).