N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide

C28H37N5O3 — CID 153173662

IUPACN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(NC(=O)N3CCN(C)CC3)cc3c2c(C)cn3C(C)C)C(=O)C1
InChIInChI=1S/C28H37N5O3/c1-17(2)33-16-20(5)26-22(27(35)29-15-23-19(4)11-18(3)12-25(23)34)13-21(14-24(26)33)30-28(36)32-9-7-31(6)8-10-32/h11,13-14,16-17H,7-10,12,15H2,1-6H3,(H,29,35)(H,30,36)
InChIKeyWESOICZWLNKWMB-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.28
Rot. Bonds5

About N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide (PubChem CID 153173662) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide
PubChem CID153173662
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2cc(NC(=O)N3CCN(C)CC3)cc3c2c(C)cn3C(C)C)C(=O)C1
InChIInChI=1S/C28H37N5O3/c1-17(2)33-16-20(5)26-22(27(35)29-15-23-19(4)11-18(3)12-25(23)34)13-21(14-24(26)33)30-28(36)32-9-7-31(6)8-10-32/h11,13-14,16-17H,7-10,12,15H2,1-6H3,(H,29,35)(H,30,36)
InChIKeyWESOICZWLNKWMB-UHFFFAOYSA-N
XLogP4.28
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-6-[6-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 147011388
3-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 158969589
3-chloro-N-[[2-(methoxymethyl)-4-methyl-6-oxocyclohexa-1,3-dien-1-yl]methyl]-1-propan-2-yl-6-pyridin-3-ylindole-4-carboxamide
CID 147453669
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-5-(2-methylpyrimidin-5-yl)-3-propan-2-ylindole-7-carboxamide
CID 162159327
2-[[2-(6-cyclopropylsulfonyl-3-methyl-1-propan-2-ylindol-4-yl)-2-oxoethyl]amino]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 147008003
6-(6-chloro-1,2-dihydropyridin-3-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 122448542
5-chloro-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-methylbenzamide
CID 148904479
6-(cyclopropylidenemethyl)-3-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 118302008
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-fluoro-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 54671394
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 71269175
3-methyl-4-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-N-oxo-1-propan-2-ylindole-4,6-dicarboxamide
CID 122448424
6-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 67466111

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide (CID 153173662) is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide is CC1=CC(C)=C(CNC(=O)c2cc(NC(=O)N3CCN(C)CC3)cc3c2c(C)cn3C(C)C)C(=O)C1.
What is the InChIKey of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide?
The InChIKey is WESOICZWLNKWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-17(2)33-16-20(5)26-22(27(35)29-15-23-19(4)11-18(3)12-25(23)34)13-21(14-24(26)33)30-28(36)32-9-7-31(6)8-10-32/h11,13-14,16-17H,7-10,12,15H2,1-6H3,(H,29,35)(H,30,36).
What are the key properties of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide?
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-[(4-methylpiperazine-1-carbonyl)amino]-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 153173662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).