benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate

C26H30N4O3 — CID 70269309

IUPACbenzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate
SMILESCN(C)C/C=N/C(=O)Cc1ccc2[nH]cc(C3CC(NC(=O)OCc4ccccc4)C3)c2c1
InChIInChI=1S/C26H30N4O3/c1-30(2)11-10-27-25(31)13-19-8-9-24-22(12-19)23(16-28-24)20-14-21(15-20)29-26(32)33-17-18-6-4-3-5-7-18/h3-10,12,16,20-21,28H,11,13-15,17H2,1-2H3,(H,29,32)/b27-10+
InChIKeyFUDUNRZHTPACRK-YPXUMCKCSA-N
MW446.55 g/mol
LogP4.04
Rot. Bonds8

About benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate

benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate (PubChem CID 70269309) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate
PubChem CID70269309
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namebenzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate
SMILESCN(C)C/C=N/C(=O)Cc1ccc2[nH]cc(C3CC(NC(=O)OCc4ccccc4)C3)c2c1
InChIInChI=1S/C26H30N4O3/c1-30(2)11-10-27-25(31)13-19-8-9-24-22(12-19)23(16-28-24)20-14-21(15-20)29-26(32)33-17-18-6-4-3-5-7-18/h3-10,12,16,20-21,28H,11,13-15,17H2,1-2H3,(H,29,32)/b27-10+
InChIKeyFUDUNRZHTPACRK-YPXUMCKCSA-N
XLogP4.04
TPSA86.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-1-[[2-(1H-indol-5-yl)acetyl]amino]-2-oxoethyl]-3-[3-(phenylmethoxycarbonylamino)cyclobutyl]indol-3-yl]cyclobutyl]carbamate
CID 139752019
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450
[(1S,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl] formate
CID 86744910
benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
CID 167728386
benzyl N-[3-(2-aminoethyl)cyclobutyl]carbamate
CID 176910998
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[3-[[4-(dimethylamino)phenyl]methylamino]cyclobutyl]carbamate
CID 103392905
benzyl N-[(2S)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55941483

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate (CID 70269309) is benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate is CN(C)C/C=N/C(=O)Cc1ccc2[nH]cc(C3CC(NC(=O)OCc4ccccc4)C3)c2c1.
What is the InChIKey of benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate?
The InChIKey is FUDUNRZHTPACRK-YPXUMCKCSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-30(2)11-10-27-25(31)13-19-8-9-24-22(12-19)23(16-28-24)20-14-21(15-20)29-26(32)33-17-18-6-4-3-5-7-18/h3-10,12,16,20-21,28H,11,13-15,17H2,1-2H3,(H,29,32)/b27-10+.
What are the key properties of benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate?
benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-[2-[2-(dimethylamino)ethylideneamino]-2-oxoethyl]-1H-indol-3-yl]cyclobutyl]carbamate is sourced from PubChem (CID 70269309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).