tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate

C27H36N4O3 — CID 155557199

IUPACtert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
SMILESCCCNNC(=O)c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36N4O3/c1-6-16-28-30-25(32)21-13-11-20(12-14-21)18-31(26(33)34-27(3,4)5)17-15-22-19(2)29-24-10-8-7-9-23(22)24/h7-14,28-29H,6,15-18H2,1-5H3,(H,30,32)
InChIKeyNFDKSFRHUFVEBS-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.10
Rot. Bonds9

About tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate

tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate (PubChem CID 155557199) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
PubChem CID155557199
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nametert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate
SMILESCCCNNC(=O)c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36N4O3/c1-6-16-28-30-25(32)21-13-11-20(12-14-21)18-31(26(33)34-27(3,4)5)17-15-22-19(2)29-24-10-8-7-9-23(22)24/h7-14,28-29H,6,15-18H2,1-5H3,(H,30,32)
InChIKeyNFDKSFRHUFVEBS-UHFFFAOYSA-N
XLogP5.10
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776348
[(2S)-1-[[(2R)-1-[4-[[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanium
CID 169298762
3-tert-butyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157740
methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
CID 71960369
tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 52660341
[4-[3-(2-methyl-1H-indol-3-yl)propyl]phenyl]-phenylmethanone
CID 151323459
4-[(2-methyl-1H-indol-3-yl)methyl]benzohydrazide
CID 144880058
[4-[[(2S)-2-[[(2S)-2-[[4-[[ethynyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]amino]benzoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamate
CID 177267427
tert-butyl N-[(2S,3R)-2-methyl-3-(2-methyl-1H-indol-3-yl)-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 102418411
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate (CID 155557199) is tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate is CCCNNC(=O)c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
The InChIKey is NFDKSFRHUFVEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-16-28-30-25(32)21-13-11-20(12-14-21)18-31(26(33)34-27(3,4)5)17-15-22-19(2)29-24-10-8-7-9-23(22)24/h7-14,28-29H,6,15-18H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate?
tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-methyl-1H-indol-3-yl)ethyl]-N-[[4-(propylaminocarbamoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 155557199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).