methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate

C22H30N2O3 — CID 125181392

IUPACmethyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(C)C
InChIInChI=1S/C22H30N2O3/c1-15(2)20(22(26)27-3)23-21(25)18-14-24(13-16-9-5-4-6-10-16)19-12-8-7-11-17(18)19/h7-8,11-12,14-16,20H,4-6,9-10,13H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyROWZIXRLVUOMCJ-FQEVSTJZSA-N
MW370.49 g/mol
LogP4.15
Rot. Bonds6

About methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 125181392) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID125181392
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Namemethyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(C)C
InChIInChI=1S/C22H30N2O3/c1-15(2)20(22(26)27-3)23-21(25)18-14-24(13-16-9-5-4-6-10-16)19-12-8-7-11-17(18)19/h7-8,11-12,14-16,20H,4-6,9-10,13H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyROWZIXRLVUOMCJ-FQEVSTJZSA-N
XLogP4.15
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate (CID 125181392) is methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is ROWZIXRLVUOMCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-15(2)20(22(26)27-3)23-21(25)18-14-24(13-16-9-5-4-6-10-16)19-12-8-7-11-17(18)19/h7-8,11-12,14-16,20H,4-6,9-10,13H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 370.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 125181392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).