methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate

C22H30N2O5 — CID 132534422

IUPACmethyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate
SMILESC=C(CCc1[nH]c2ccccc2c1CCNC(=O)OC(C)(C)C)COC(=O)OC
InChIInChI=1S/C22H30N2O5/c1-15(14-28-21(26)27-5)10-11-19-17(16-8-6-7-9-18(16)24-19)12-13-23-20(25)29-22(2,3)4/h6-9,24H,1,10-14H2,2-5H3,(H,23,25)
InChIKeyMHQPZBBTWLVHBQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.51
Rot. Bonds8

About methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate

methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate (PubChem CID 132534422) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate.

Molecular Properties

Compound Namemethyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate
PubChem CID132534422
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namemethyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate
SMILESC=C(CCc1[nH]c2ccccc2c1CCNC(=O)OC(C)(C)C)COC(=O)OC
InChIInChI=1S/C22H30N2O5/c1-15(14-28-21(26)27-5)10-11-19-17(16-8-6-7-9-18(16)24-19)12-13-23-20(25)29-22(2,3)4/h6-9,24H,1,10-14H2,2-5H3,(H,23,25)
InChIKeyMHQPZBBTWLVHBQ-UHFFFAOYSA-N
XLogP4.51
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate
CID 171483504
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(3-phenylpropyl)-1H-indol-3-yl]propanoate
CID 73058222
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
CID 102125235
tert-butyl N-[3-[[4-(1-methoxyethenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]propyl]carbamate
CID 145012257
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[3-(2-methyl-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169468877

Frequently Asked Questions

What is the IUPAC name of methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate?
The IUPAC name of methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate (CID 132534422) is methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate.
What is the SMILES notation for methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate?
The canonical SMILES for methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate is C=C(CCc1[nH]c2ccccc2c1CCNC(=O)OC(C)(C)C)COC(=O)OC.
What is the InChIKey of methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate?
The InChIKey is MHQPZBBTWLVHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-15(14-28-21(26)27-5)10-11-19-17(16-8-6-7-9-18(16)24-19)12-13-23-20(25)29-22(2,3)4/h6-9,24H,1,10-14H2,2-5H3,(H,23,25).
What are the key properties of methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate?
methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate has a molecular weight of 402.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-methylidene-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]butyl] carbonate is sourced from PubChem (CID 132534422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).