benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate

C27H27N3O3 — CID 4881702

IUPACbenzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H27N3O3/c1-19-11-13-20(14-12-19)16-29-26(31)25(15-22-17-28-24-10-6-5-9-23(22)24)30-27(32)33-18-21-7-3-2-4-8-21/h2-14,17,25,28H,15-16,18H2,1H3,(H,29,31)(H,30,32)
InChIKeyIAVLUUBTSPNXOI-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.63
Rot. Bonds8

About benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 4881702) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID4881702
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Namebenzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H27N3O3/c1-19-11-13-20(14-12-19)16-29-26(31)25(15-22-17-28-24-10-6-5-9-23(22)24)30-27(32)33-18-21-7-3-2-4-8-21/h2-14,17,25,28H,15-16,18H2,1H3,(H,29,31)(H,30,32)
InChIKeyIAVLUUBTSPNXOI-UHFFFAOYSA-N
XLogP4.63
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate (CID 4881702) is benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate is Cc1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is IAVLUUBTSPNXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-11-13-20(14-12-19)16-29-26(31)25(15-22-17-28-24-10-6-5-9-23(22)24)30-27(32)33-18-21-7-3-2-4-8-21/h2-14,17,25,28H,15-16,18H2,1H3,(H,29,31)(H,30,32).
What are the key properties of benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate?
benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1H-indol-3-yl)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 4881702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).