benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate

C25H30N4O3 — CID 57290824

IUPACbenzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)c1ccc2c(c1)c(C[C@H]1CCCN1C)cn2N
InChIInChI=1S/C25H30N4O3/c1-17(27-25(31)32-16-18-7-4-3-5-8-18)24(30)19-10-11-23-22(14-19)20(15-29(23)26)13-21-9-6-12-28(21)2/h3-5,7-8,10-11,14-15,17,21H,6,9,12-13,16,26H2,1-2H3,(H,27,31)/t17-,21+/m0/s1
InChIKeySALCDMASYKBVDC-LAUBAEHRSA-N
MW434.54 g/mol
LogP3.49
Rot. Bonds7

About benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 57290824) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate
PubChem CID57290824
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Namebenzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)c1ccc2c(c1)c(C[C@H]1CCCN1C)cn2N
InChIInChI=1S/C25H30N4O3/c1-17(27-25(31)32-16-18-7-4-3-5-8-18)24(30)19-10-11-23-22(14-19)20(15-29(23)26)13-21-9-6-12-28(21)2/h3-5,7-8,10-11,14-15,17,21H,6,9,12-13,16,26H2,1-2H3,(H,27,31)/t17-,21+/m0/s1
InChIKeySALCDMASYKBVDC-LAUBAEHRSA-N
XLogP3.49
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate (CID 57290824) is benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)c1ccc2c(c1)c(C[C@H]1CCCN1C)cn2N.
What is the InChIKey of benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is SALCDMASYKBVDC-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17(27-25(31)32-16-18-7-4-3-5-8-18)24(30)19-10-11-23-22(14-19)20(15-29(23)26)13-21-9-6-12-28(21)2/h3-5,7-8,10-11,14-15,17,21H,6,9,12-13,16,26H2,1-2H3,(H,27,31)/t17-,21+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[1-amino-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-5-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57290824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).