[(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid

C46H61N6O4+ — CID 145363748

IUPAC[(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nc2ccccc12.CC(C)c1cn(C)c2ccc(N/C=C\N)cc12.CCC[C@H](Cn1cc(C(C)C)c2cc(C(=O)O)ccc21)[NH+](C)C
InChIInChI=1S/C19H28N2O2.C14H19N3.C13H13NO2/c1-6-7-15(20(4)5)11-21-12-17(13(2)3)16-10-14(19(22)23)8-9-18(16)21;1-10(2)13-9-17(3)14-5-4-11(8-12(13)14)16-7-6-15;1-8(2)10-7-12(13(15)16)14-11-6-4-3-5-9(10)11/h8-10,12-13,15H,6-7,11H2,1-5H3,(H,22,23);4-10,16H,15H2,1-3H3;3-8H,1-2H3,(H,15,16)/p+1/b;7-6-;/t15-;;/m1../s1
InChIKeyRBBDIVQEFIASOV-FCGQRCOMSA-O
MW762.03 g/mol
LogP8.98
Rot. Bonds12

About [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid

[(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid (PubChem CID 145363748) has the molecular formula C46H61N6O4+ and a molecular weight of 762.03 g/mol. Its IUPAC name is [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid.

Molecular Properties

Compound Name[(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid
PubChem CID145363748
Molecular FormulaC46H61N6O4+
Molecular Weight762.03 g/mol
Exact Mass761.47
IUPAC Name[(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nc2ccccc12.CC(C)c1cn(C)c2ccc(N/C=C\N)cc12.CCC[C@H](Cn1cc(C(C)C)c2cc(C(=O)O)ccc21)[NH+](C)C
InChIInChI=1S/C19H28N2O2.C14H19N3.C13H13NO2/c1-6-7-15(20(4)5)11-21-12-17(13(2)3)16-10-14(19(22)23)8-9-18(16)21;1-10(2)13-9-17(3)14-5-4-11(8-12(13)14)16-7-6-15;1-8(2)10-7-12(13(15)16)14-11-6-4-3-5-9(10)11/h8-10,12-13,15H,6-7,11H2,1-5H3,(H,22,23);4-10,16H,15H2,1-3H3;3-8H,1-2H3,(H,15,16)/p+1/b;7-6-;/t15-;;/m1../s1
InChIKeyRBBDIVQEFIASOV-FCGQRCOMSA-O
XLogP8.98
TPSA139.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.03
LogP ≤ 58.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid?
The IUPAC name of [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid (CID 145363748) is [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid.
What is the SMILES notation for [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid?
The canonical SMILES for [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid is CC(C)c1cc(C(=O)O)nc2ccccc12.CC(C)c1cn(C)c2ccc(N/C=C\N)cc12.CCC[C@H](Cn1cc(C(C)C)c2cc(C(=O)O)ccc21)[NH+](C)C.
What is the InChIKey of [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid?
The InChIKey is RBBDIVQEFIASOV-FCGQRCOMSA-O. The full InChI is InChI=1S/C19H28N2O2.C14H19N3.C13H13NO2/c1-6-7-15(20(4)5)11-21-12-17(13(2)3)16-10-14(19(22)23)8-9-18(16)21;1-10(2)13-9-17(3)14-5-4-11(8-12(13)14)16-7-6-15;1-8(2)10-7-12(13(15)16)14-11-6-4-3-5-9(10)11/h8-10,12-13,15H,6-7,11H2,1-5H3,(H,22,23);4-10,16H,15H2,1-3H3;3-8H,1-2H3,(H,15,16)/p+1/b;7-6-;/t15-;;/m1../s1.
What are the key properties of [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid?
[(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid has a molecular weight of 762.03 g/mol, XLogP of 8.98, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-carboxy-3-propan-2-ylindol-1-yl)pentan-2-yl]-dimethylazanium;(Z)-N'-(1-methyl-3-propan-2-ylindol-5-yl)ethene-1,2-diamine;4-propan-2-ylquinoline-2-carboxylic acid is sourced from PubChem (CID 145363748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).