benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate

C30H30N6O4 — CID 45268938

IUPACbenzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)c2cc(NC(=O)OCc3ccccc3)cn2C)cc1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C30H30N6O4/c1-35-17-22(14-26(35)28(37)31-13-12-21-16-32-25-11-7-6-10-24(21)25)33-29(38)27-15-23(18-36(27)2)34-30(39)40-19-20-8-4-3-5-9-20/h3-11,14-18,32H,12-13,19H2,1-2H3,(H,31,37)(H,33,38)(H,34,39)
InChIKeyLIYKLTMJNZTCMY-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.82
Rot. Bonds9

About benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate

benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate (PubChem CID 45268938) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
PubChem CID45268938
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Namebenzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
SMILESCn1cc(NC(=O)c2cc(NC(=O)OCc3ccccc3)cn2C)cc1C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C30H30N6O4/c1-35-17-22(14-26(35)28(37)31-13-12-21-16-32-25-11-7-6-10-24(21)25)33-29(38)27-15-23(18-36(27)2)34-30(39)40-19-20-8-4-3-5-9-20/h3-11,14-18,32H,12-13,19H2,1-2H3,(H,31,37)(H,33,38)(H,34,39)
InChIKeyLIYKLTMJNZTCMY-UHFFFAOYSA-N
XLogP4.82
TPSA122.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate?
The IUPAC name of benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate (CID 45268938) is benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate?
The canonical SMILES for benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate is Cn1cc(NC(=O)c2cc(NC(=O)OCc3ccccc3)cn2C)cc1C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate?
The InChIKey is LIYKLTMJNZTCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-35-17-22(14-26(35)28(37)31-13-12-21-16-32-25-11-7-6-10-24(21)25)33-29(38)27-15-23(18-36(27)2)34-30(39)40-19-20-8-4-3-5-9-20/h3-11,14-18,32H,12-13,19H2,1-2H3,(H,31,37)(H,33,38)(H,34,39).
What are the key properties of benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate?
benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate has a molecular weight of 538.61 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate is sourced from PubChem (CID 45268938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).