benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate

C34H37N3O3 — CID 67881204

IUPACbenzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc2c(c1)c(C(=O)C=CC1CCN(Cc3ccccc3)CC1)cn2C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H37N3O3/c1-35-24-31(33(38)16-14-26-17-19-37(20-18-26)23-27-9-5-3-6-10-27)30-21-29(13-15-32(30)35)22-36(2)34(39)40-25-28-11-7-4-8-12-28/h3-16,21,24,26H,17-20,22-23,25H2,1-2H3
InChIKeyNFJGSEOCXDERCY-UHFFFAOYSA-N
MW535.69 g/mol
LogP6.60
Rot. Bonds9

About benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate

benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate (PubChem CID 67881204) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate
PubChem CID67881204
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC Namebenzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc2c(c1)c(C(=O)C=CC1CCN(Cc3ccccc3)CC1)cn2C)C(=O)OCc1ccccc1
InChIInChI=1S/C34H37N3O3/c1-35-24-31(33(38)16-14-26-17-19-37(20-18-26)23-27-9-5-3-6-10-27)30-21-29(13-15-32(30)35)22-36(2)34(39)40-25-28-11-7-4-8-12-28/h3-16,21,24,26H,17-20,22-23,25H2,1-2H3
InChIKeyNFJGSEOCXDERCY-UHFFFAOYSA-N
XLogP6.60
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate (CID 67881204) is benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate is CN(Cc1ccc2c(c1)c(C(=O)C=CC1CCN(Cc3ccccc3)CC1)cn2C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate?
The InChIKey is NFJGSEOCXDERCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-35-24-31(33(38)16-14-26-17-19-37(20-18-26)23-27-9-5-3-6-10-27)30-21-29(13-15-32(30)35)22-36(2)34(39)40-25-28-11-7-4-8-12-28/h3-16,21,24,26H,17-20,22-23,25H2,1-2H3.
What are the key properties of benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate?
benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate has a molecular weight of 535.69 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-1-methylindol-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 67881204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).