methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate

C24H28N2O5 — CID 67331335

IUPACmethyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate
SMILESCCC1(CC)C(=O)N(CCNC(=O)OCc2ccccc2)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H28N2O5/c1-4-24(5-2)19-12-11-18(21(27)30-3)15-20(19)26(22(24)28)14-13-25-23(29)31-16-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,25,29)
InChIKeyDETOOJCLGXJRJX-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.80
Rot. Bonds8

About methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate

methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate (PubChem CID 67331335) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate
PubChem CID67331335
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namemethyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate
SMILESCCC1(CC)C(=O)N(CCNC(=O)OCc2ccccc2)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H28N2O5/c1-4-24(5-2)19-12-11-18(21(27)30-3)15-20(19)26(22(24)28)14-13-25-23(29)31-16-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,25,29)
InChIKeyDETOOJCLGXJRJX-UHFFFAOYSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate
CID 58376046
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
CID 58376164
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate
CID 175266176
methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
CID 123986052
benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
CID 22159343
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-hydroxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472193
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate?
The IUPAC name of methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate (CID 67331335) is methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate.
What is the SMILES notation for methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate?
The canonical SMILES for methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate is CCC1(CC)C(=O)N(CCNC(=O)OCc2ccccc2)c2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate?
The InChIKey is DETOOJCLGXJRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-24(5-2)19-12-11-18(21(27)30-3)15-20(19)26(22(24)28)14-13-25-23(29)31-16-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,25,29).
What are the key properties of methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate?
methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate is sourced from PubChem (CID 67331335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).