2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid

C48H48N6O5 — CID 162046271

IUPAC2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(C1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)N1CCc2ccccc21.O=C(O)C1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2.c1ccc2c(c1)CCN2
InChIInChI=1S/C24H23N3O2.C16H16N2O3.C8H9N/c28-22-19-7-3-2-6-18(19)21(25-26-22)16-11-24(12-16)13-17(14-24)23(29)27-10-9-15-5-1-4-8-20(15)27;19-14-12-4-2-1-3-11(12)13(17-18-14)9-5-16(6-9)7-10(8-16)15(20)21;1-2-4-8-7(3-1)5-6-9-8/h1-8,16-17H,9-14H2,(H,26,28);1-4,9-10H,5-8H2,(H,18,19)(H,20,21);1-4,9H,5-6H2
InChIKeyYXXUWYSSXPNDLH-UHFFFAOYSA-N
MW788.95 g/mol
LogP7.72
Rot. Bonds4

About 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid

2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid (PubChem CID 162046271) has the molecular formula C48H48N6O5 and a molecular weight of 788.95 g/mol. Its IUPAC name is 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid
PubChem CID162046271
Molecular FormulaC48H48N6O5
Molecular Weight788.95 g/mol
Exact Mass788.37
IUPAC Name2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(C1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)N1CCc2ccccc21.O=C(O)C1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2.c1ccc2c(c1)CCN2
InChIInChI=1S/C24H23N3O2.C16H16N2O3.C8H9N/c28-22-19-7-3-2-6-18(19)21(25-26-22)16-11-24(12-16)13-17(14-24)23(29)27-10-9-15-5-1-4-8-20(15)27;19-14-12-4-2-1-3-11(12)13(17-18-14)9-5-16(6-9)7-10(8-16)15(20)21;1-2-4-8-7(3-1)5-6-9-8/h1-8,16-17H,9-14H2,(H,26,28);1-4,9-10H,5-8H2,(H,18,19)(H,20,21);1-4,9H,5-6H2
InChIKeyYXXUWYSSXPNDLH-UHFFFAOYSA-N
XLogP7.72
TPSA161.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid with MolForge

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Related Compounds

4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-5-hydroxy-2H-phthalazin-1-one
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cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
cyclopropyl-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]methanone
CID 26290467
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CID 172902388
3-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]piperidin-2-one
CID 172891114
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CID 53087516
2-[2-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 138002006
3-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclobutane-1-carboxylic acid
CID 139695348
2,3-dihydroindol-1-yl(1,2,3,4-tetrahydroquinolin-6-yl)methanone
CID 43325624

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid (CID 162046271) is 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid is O=C(C1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)N1CCc2ccccc21.O=C(O)C1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2.c1ccc2c(c1)CCN2.
What is the InChIKey of 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is YXXUWYSSXPNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2.C16H16N2O3.C8H9N/c28-22-19-7-3-2-6-18(19)21(25-26-22)16-11-24(12-16)13-17(14-24)23(29)27-10-9-15-5-1-4-8-20(15)27;19-14-12-4-2-1-3-11(12)13(17-18-14)9-5-16(6-9)7-10(8-16)15(20)21;1-2-4-8-7(3-1)5-6-9-8/h1-8,16-17H,9-14H2,(H,26,28);1-4,9-10H,5-8H2,(H,18,19)(H,20,21);1-4,9H,5-6H2.
What are the key properties of 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid?
2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 788.95 g/mol, XLogP of 7.72, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-indole;4-[2-(2,3-dihydroindole-1-carbonyl)spiro[3.3]heptan-6-yl]-2H-phthalazin-1-one;6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 162046271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).