1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione

C34H22N2O3 — CID 101495322

IUPAC1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione
SMILESCc1ccc(N2C3=C(C(=O)c4ccccc43)C3(C(=O)N(C)c4ccccc43)C3=C2c2ccccc2C3=O)cc1
InChIInChI=1S/C34H22N2O3/c1-19-15-17-20(18-16-19)36-29-21-9-3-5-11-23(21)31(37)27(29)34(25-13-7-8-14-26(25)35(2)33(34)39)28-30(36)22-10-4-6-12-24(22)32(28)38/h3-18H,1-2H3
InChIKeyBEEJMLNKTDPDDC-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.94
Rot. Bonds1

About 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione

1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione (PubChem CID 101495322) has the molecular formula C34H22N2O3 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione.

Molecular Properties

Compound Name1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione
PubChem CID101495322
Molecular FormulaC34H22N2O3
Molecular Weight506.56 g/mol
Exact Mass506.16
IUPAC Name1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione
SMILESCc1ccc(N2C3=C(C(=O)c4ccccc43)C3(C(=O)N(C)c4ccccc43)C3=C2c2ccccc2C3=O)cc1
InChIInChI=1S/C34H22N2O3/c1-19-15-17-20(18-16-19)36-29-21-9-3-5-11-23(21)31(37)27(29)34(25-13-7-8-14-26(25)35(2)33(34)39)28-30(36)22-10-4-6-12-24(22)32(28)38/h3-18H,1-2H3
InChIKeyBEEJMLNKTDPDDC-UHFFFAOYSA-N
XLogP5.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione with MolForge

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Related Compounds

2'-(4-methoxyphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene]-2,10',14'-trione
CID 101495320
(3S)-1-methyl-3-[(4-methylphenyl)methyl]-3-propan-2-ylindol-2-one
CID 138984006
1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one
CID 132820776
(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one
CID 102399421
3,3-bis(4-methoxy-3-methylphenyl)-1-methylindol-2-one
CID 2893867
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
4-methyl-N-[(3R)-1'-methyl-2,2'-dioxospiro[1-benzofuran-3,3'-indole]-5-yl]benzenesulfonamide
CID 146162874
(4R)-2-amino-1-(4-methoxyphenyl)-1'-methyl-2',5-dioxospiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 29135063
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
4-[3-(4-cyanophenyl)-1-methyl-2-oxoindol-3-yl]benzonitrile
CID 175909189
(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)inden-2-one
CID 143781851
1'-methylspiro[2-benzofuran-3,3'-indole]-1,2'-dione
CID 177386662

Frequently Asked Questions

What is the IUPAC name of 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione?
The IUPAC name of 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione (CID 101495322) is 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione.
What is the SMILES notation for 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione?
The canonical SMILES for 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione is Cc1ccc(N2C3=C(C(=O)c4ccccc43)C3(C(=O)N(C)c4ccccc43)C3=C2c2ccccc2C3=O)cc1.
What is the InChIKey of 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione?
The InChIKey is BEEJMLNKTDPDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2O3/c1-19-15-17-20(18-16-19)36-29-21-9-3-5-11-23(21)31(37)27(29)34(25-13-7-8-14-26(25)35(2)33(34)39)28-30(36)22-10-4-6-12-24(22)32(28)38/h3-18H,1-2H3.
What are the key properties of 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione?
1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione has a molecular weight of 506.56 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione is sourced from PubChem (CID 101495322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).