ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate

C27H30N4O4 — CID 10504704

IUPACethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)[nH]c1C(C)C
InChIInChI=1S/C27H30N4O4/c1-4-34-26(32)24-23(17(2)3)30-25(31-24)22(14-19-15-28-21-13-9-8-12-20(19)21)29-27(33)35-16-18-10-6-5-7-11-18/h5-13,15,17,22,28H,4,14,16H2,1-3H3,(H,29,33)(H,30,31)/t22-/m1/s1
InChIKeyDEWKXIJXKLXDPN-JOCHJYFZSA-N
MW474.56 g/mol
LogP5.40
Rot. Bonds9

About ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate

ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate (PubChem CID 10504704) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate
PubChem CID10504704
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Nameethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)[nH]c1C(C)C
InChIInChI=1S/C27H30N4O4/c1-4-34-26(32)24-23(17(2)3)30-25(31-24)22(14-19-15-28-21-13-9-8-12-20(19)21)29-27(33)35-16-18-10-6-5-7-11-18/h5-13,15,17,22,28H,4,14,16H2,1-3H3,(H,29,33)(H,30,31)/t22-/m1/s1
InChIKeyDEWKXIJXKLXDPN-JOCHJYFZSA-N
XLogP5.40
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate with MolForge

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Related Compounds

benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10530418
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl N-[(2S,3R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 92642195
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl 2-[(1R)-1-[[(2S)-2-(diethylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylate
CID 10793487

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate (CID 10504704) is ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)[nH]c1C(C)C.
What is the InChIKey of ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate?
The InChIKey is DEWKXIJXKLXDPN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-34-26(32)24-23(17(2)3)30-25(31-24)22(14-19-15-28-21-13-9-8-12-20(19)21)29-27(33)35-16-18-10-6-5-7-11-18/h5-13,15,17,22,28H,4,14,16H2,1-3H3,(H,29,33)(H,30,31)/t22-/m1/s1.
What are the key properties of ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate?
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 10504704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).