(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione

C22H15N7O5 — CID 136776900

IUPAC(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
SMILESCc1nn(-c2ccccc2)c2c1[C@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C22H15N7O5/c1-10-15-18(28(27-10)11-5-3-2-4-6-11)24-17-16(19(30)26-21(32)25-17)22(15)13-9-12(29(33)34)7-8-14(13)23-20(22)31/h2-9H,1H3,(H,23,31)(H3,24,25,26,30,32)/t22-/m0/s1
InChIKeyAPOWSIRNHVGRFB-QFIPXVFZSA-N
MW457.41 g/mol
LogP1.81
Rot. Bonds2

About (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione

(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione (PubChem CID 136776900) has the molecular formula C22H15N7O5 and a molecular weight of 457.41 g/mol. Its IUPAC name is (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione.

Molecular Properties

Compound Name(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
PubChem CID136776900
Molecular FormulaC22H15N7O5
Molecular Weight457.41 g/mol
Exact Mass457.11
IUPAC Name(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
SMILESCc1nn(-c2ccccc2)c2c1[C@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C22H15N7O5/c1-10-15-18(28(27-10)11-5-3-2-4-6-11)24-17-16(19(30)26-21(32)25-17)22(15)13-9-12(29(33)34)7-8-14(13)23-20(22)31/h2-9H,1H3,(H,23,31)(H3,24,25,26,30,32)/t22-/m0/s1
InChIKeyAPOWSIRNHVGRFB-QFIPXVFZSA-N
XLogP1.81
TPSA167.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione with MolForge

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Related Compounds

(3S)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7428045
6'-amino-3'-methyl-1'-(4-nitrophenyl)-2-oxospiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 135621337
(3R)-5-bromo-3'-methyl-1'-phenylspiro[1H-indole-3,4'-6,7,8,9-tetrahydropyrazolo[5,4-b]quinoline]-2,5'-dione
CID 136776877
5-fluoro-3'-methyl-1'-phenylspiro[1H-indole-3,4'-6,7,8,9-tetrahydropyrazolo[5,4-b][1,6]naphthyridine]-2,5'-dione
CID 139233275
5-bromo-6'-methylspiro[1H-indole-3,8'-4-oxa-2,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione
CID 136880064
5-bromo-3'-methyl-6'-(7-methyl-1H-indol-3-yl)-2-oxo-1'-phenylspiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 136830847
3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 5173326
6'-amino-3',5-dimethyl-1'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-7H-pyrazolo[5,4-b]pyridine]-5'-carbonitrile
CID 135621350
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941506
(3R)-6'-amino-5-bromo-3'-methyl-2-oxo-1'-phenylspiro[1H-indole-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
CID 1035483
13'-methyl-5-nitrospiro[1H-indole-3,11'-8,15-dioxa-14,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaene]-2,9'-dione
CID 137279413

Frequently Asked Questions

What is the IUPAC name of (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione?
The IUPAC name of (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione (CID 136776900) is (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione.
What is the SMILES notation for (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione?
The canonical SMILES for (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione is Cc1nn(-c2ccccc2)c2c1[C@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione?
The InChIKey is APOWSIRNHVGRFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H15N7O5/c1-10-15-18(28(27-10)11-5-3-2-4-6-11)24-17-16(19(30)26-21(32)25-17)22(15)13-9-12(29(33)34)7-8-14(13)23-20(22)31/h2-9H,1H3,(H,23,31)(H3,24,25,26,30,32)/t22-/m0/s1.
What are the key properties of (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione?
(3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione has a molecular weight of 457.41 g/mol, XLogP of 1.81, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-methyl-5-nitro-4'-phenylspiro[1H-indole-3,8'-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-triene]-2,10',12'-trione is sourced from PubChem (CID 136776900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).