N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

C30H26N2O3 — CID 110501940

IUPACN-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
SMILESC=CCn1c(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C30H26N2O3/c1-5-15-32-25-14-13-19(17(2)3)16-23(25)18(4)27(32)30(35)31-24-12-8-11-22-26(24)29(34)21-10-7-6-9-20(21)28(22)33/h5-14,16-17H,1,15H2,2-4H3,(H,31,35)
InChIKeyKUZYPTYMFJBNQL-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.29
Rot. Bonds5

About N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide

N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (PubChem CID 110501940) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
PubChem CID110501940
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
SMILESC=CCn1c(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c(C)c2cc(C(C)C)ccc21
InChIInChI=1S/C30H26N2O3/c1-5-15-32-25-14-13-19(17(2)3)16-23(25)18(4)27(32)30(35)31-24-12-8-11-22-26(24)29(34)21-10-7-6-9-20(21)28(22)33/h5-14,16-17H,1,15H2,2-4H3,(H,31,35)
InChIKeyKUZYPTYMFJBNQL-UHFFFAOYSA-N
XLogP6.29
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501979
methyl 3-[(3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carbonyl)amino]thiophene-2-carboxylate
CID 110502035
3-methyl-N-(3-nitrophenyl)-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501964
N-(3,4-difluorophenyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501995
N-[4-(acetylsulfamoyl)phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501887
N-[(2-fluorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497642
N-[(4-chlorophenyl)methyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497639
N-[2-(diethylamino)ethyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110497608
3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 110497659
3-methyl-5-propan-2-yl-1-prop-2-enyl-N-[2-(4-sulfamoylphenyl)ethyl]indole-2-carboxamide
CID 110497638
N,N-bis(2-hydroxyethyl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110498884
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide
CID 110501965

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide (CID 110501940) is N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is C=CCn1c(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c(C)c2cc(C(C)C)ccc21.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
The InChIKey is KUZYPTYMFJBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-5-15-32-25-14-13-19(17(2)3)16-23(25)18(4)27(32)30(35)31-24-12-8-11-22-26(24)29(34)21-10-7-6-9-20(21)28(22)33/h5-14,16-17H,1,15H2,2-4H3,(H,31,35).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide?
N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-3-methyl-5-propan-2-yl-1-prop-2-enylindole-2-carboxamide is sourced from PubChem (CID 110501940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).