2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid

C23H26N8O5 — CID 18540580

IUPAC2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
SMILESCc1cc(C(=O)NC(CCCC(=O)O)C(=O)O)cc2c1N(Cc1cnc3nc(N)nc(N)c3n1)CC2
InChIInChI=1S/C23H26N8O5/c1-11-7-13(21(34)28-15(22(35)36)3-2-4-16(32)33)8-12-5-6-31(18(11)12)10-14-9-26-20-17(27-14)19(24)29-23(25)30-20/h7-9,15H,2-6,10H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,24,25,26,29,30)
InChIKeyDXVQBMHADMFNII-UHFFFAOYSA-N
MW494.51 g/mol
LogP0.89
Rot. Bonds9

About 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid

2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid (PubChem CID 18540580) has the molecular formula C23H26N8O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid.

Molecular Properties

Compound Name2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
PubChem CID18540580
Molecular FormulaC23H26N8O5
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
SMILESCc1cc(C(=O)NC(CCCC(=O)O)C(=O)O)cc2c1N(Cc1cnc3nc(N)nc(N)c3n1)CC2
InChIInChI=1S/C23H26N8O5/c1-11-7-13(21(34)28-15(22(35)36)3-2-4-16(32)33)8-12-5-6-31(18(11)12)10-14-9-26-20-17(27-14)19(24)29-23(25)30-20/h7-9,15H,2-6,10H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,24,25,26,29,30)
InChIKeyDXVQBMHADMFNII-UHFFFAOYSA-N
XLogP0.89
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
The IUPAC name of 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid (CID 18540580) is 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid.
What is the SMILES notation for 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
The canonical SMILES for 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid is Cc1cc(C(=O)NC(CCCC(=O)O)C(=O)O)cc2c1N(Cc1cnc3nc(N)nc(N)c3n1)CC2.
What is the InChIKey of 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
The InChIKey is DXVQBMHADMFNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O5/c1-11-7-13(21(34)28-15(22(35)36)3-2-4-16(32)33)8-12-5-6-31(18(11)12)10-14-9-26-20-17(27-14)19(24)29-23(25)30-20/h7-9,15H,2-6,10H2,1H3,(H,28,34)(H,32,33)(H,35,36)(H4,24,25,26,29,30).
What are the key properties of 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid has a molecular weight of 494.51 g/mol, XLogP of 0.89, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-7-methyl-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid is sourced from PubChem (CID 18540580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).