methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate

C18H24N6O2 — CID 169377231

IUPACmethyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2N1
InChIInChI=1S/C18H24N6O2/c1-26-15(25)14-9-11-5-6-12(10-13(11)21-14)24-17(20)22-16(19)23-18(24)7-3-2-4-8-18/h5-6,10,14,21H,2-4,7-9H2,1H3,(H4,19,20,22,23)
InChIKeyCUTCCTDYHJYQGH-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.31
Rot. Bonds2

About methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate

methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 169377231) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID169377231
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Namemethyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCOC(=O)C1Cc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2N1
InChIInChI=1S/C18H24N6O2/c1-26-15(25)14-9-11-5-6-12(10-13(11)21-14)24-17(20)22-16(19)23-18(24)7-3-2-4-8-18/h5-6,10,14,21H,2-4,7-9H2,1H3,(H4,19,20,22,23)
InChIKeyCUTCCTDYHJYQGH-UHFFFAOYSA-N
XLogP1.31
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate (CID 169377231) is methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate is COC(=O)C1Cc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2N1.
What is the InChIKey of methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is CUTCCTDYHJYQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-26-15(25)14-9-11-5-6-12(10-13(11)21-14)24-17(20)22-16(19)23-18(24)7-3-2-4-8-18/h5-6,10,14,21H,2-4,7-9H2,1H3,(H4,19,20,22,23).
What are the key properties of methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate?
methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 169377231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).