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

C33H41N5O2 — CID 147011388

IUPACN-[(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
SMILESCC1=CC(C)=C(CNC(=O)c2cc(-c3ccc(N4C[C@H](C)NC[C@@H]4C)nc3)cc3c2c(C)cn3C(C)C)C(=O)C1
InChIInChI=1S/C33H41N5O2/c1-19(2)37-17-22(5)32-27(33(40)36-16-28-21(4)10-20(3)11-30(28)39)12-26(13-29(32)37)25-8-9-31(35-15-25)38-18-23(6)34-14-24(38)7/h8-10,12-13,15,17,19,23-24,34H,11,14,16,18H2,1-7H3,(H,36,40)/t23-,24-/m0/s1
InChIKeyATXVCOSNNPQRHT-ZEQRLZLVSA-N
MW539.72 g/mol
LogP5.74
Rot. Bonds6

About 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

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 (PubChem CID 147011388) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID147011388
Molecular FormulaC33H41N5O2
Molecular Weight539.72 g/mol
Exact Mass539.33
IUPAC NameN-[(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
SMILESCC1=CC(C)=C(CNC(=O)c2cc(-c3ccc(N4C[C@H](C)NC[C@@H]4C)nc3)cc3c2c(C)cn3C(C)C)C(=O)C1
InChIInChI=1S/C33H41N5O2/c1-19(2)37-17-22(5)32-27(33(40)36-16-28-21(4)10-20(3)11-30(28)39)12-26(13-29(32)37)25-8-9-31(35-15-25)38-18-23(6)34-14-24(38)7/h8-10,12-13,15,17,19,23-24,34H,11,14,16,18H2,1-7H3,(H,36,40)/t23-,24-/m0/s1
InChIKeyATXVCOSNNPQRHT-ZEQRLZLVSA-N
XLogP5.74
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-[5-[4-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 157158869
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
6-[6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 123217307
tert-butyl 4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-ylindol-6-yl]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 71269601
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-propan-2-yl-6-(6-pyrrolidin-1-yl-3-pyridinyl)indole-4-carboxamide
CID 54670447
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
6-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-[[(4Z,6Z)-4,6-dimethyl-3,8-dihydro-2H-1,3-oxazocin-7-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
CID 129138393
2-[3-[1-[(2S)-butan-2-yl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 158105788
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
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-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1-propan-2-ylindole-4-carboxamide
CID 67468820
1-[(2S)-butan-2-yl]-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)-3H-indol-1-ium-4-carboxamide
CID 161313832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(C)=C(CNC(=O)c2cc(-c3ccc(N4C[C@H](C)NC[C@@H]4C)nc3)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]-6-[6-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
The InChIKey is ATXVCOSNNPQRHT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-19(2)37-17-22(5)32-27(33(40)36-16-28-21(4)10-20(3)11-30(28)39)12-26(13-29(32)37)25-8-9-31(35-15-25)38-18-23(6)34-14-24(38)7/h8-10,12-13,15,17,19,23-24,34H,11,14,16,18H2,1-7H3,(H,36,40)/t23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.72 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147011388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).