methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate

C16H20N2O3 — CID 95357359

IUPACmethyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)OC
InChIInChI=1S/C16H20N2O3/c1-4-10(2)14(16(20)21-3)18-15(19)12-6-5-11-7-8-17-13(11)9-12/h5-10,14,17H,4H2,1-3H3,(H,18,19)/t10-,14-/m1/s1
InChIKeyRVLPHUCMYDZCDC-QMTHXVAHSA-N
MW288.35 g/mol
LogP2.49
Rot. Bonds5

About methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate

methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate (PubChem CID 95357359) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
PubChem CID95357359
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)OC
InChIInChI=1S/C16H20N2O3/c1-4-10(2)14(16(20)21-3)18-15(19)12-6-5-11-7-8-17-13(11)9-12/h5-10,14,17H,4H2,1-3H3,(H,18,19)/t10-,14-/m1/s1
InChIKeyRVLPHUCMYDZCDC-QMTHXVAHSA-N
XLogP2.49
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
N-butan-2-yl-1H-indole-6-carboxamide
CID 47190406
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551
N-(4-methoxybutan-2-yl)-1H-indole-6-carboxamide
CID 62640630
N-[(2R)-1-hydroxybutan-2-yl]-1H-indole-6-carboxamide
CID 103920171
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl (2R)-2-(1H-indole-5-carbonylamino)propanoate
CID 71918006
N-pent-1-yn-3-yl-1H-indole-6-carboxamide
CID 103579373
methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
2-(1H-indole-6-carbonylamino)-4-methoxybutanoic acid
CID 63749129
N-(3-methoxy-2-methylpropyl)-1H-indole-6-carboxamide
CID 47432269

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate?
The IUPAC name of methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate (CID 95357359) is methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate?
The InChIKey is RVLPHUCMYDZCDC-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-10(2)14(16(20)21-3)18-15(19)12-6-5-11-7-8-17-13(11)9-12/h5-10,14,17H,4H2,1-3H3,(H,18,19)/t10-,14-/m1/s1.
What are the key properties of methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate?
methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate has a molecular weight of 288.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate is sourced from PubChem (CID 95357359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).