ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate

C30H31N5O3 — CID 58829054

IUPACethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate
SMILESCCOC(=O)N1CC(C)(C)c2ccc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC)ncc5c4)c3)cc21
InChIInChI=1S/C30H31N5O3/c1-6-38-29(37)35-17-30(3,4)24-11-10-22(15-26(24)35)33-27(36)20-8-7-18(2)23(14-20)19-9-12-25-21(13-19)16-32-28(31-5)34-25/h7-16H,6,17H2,1-5H3,(H,33,36)(H,31,32,34)
InChIKeyHPPHTHDPYZUFOW-UHFFFAOYSA-N
MW509.61 g/mol
LogP6.15
Rot. Bonds5

About ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate

ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate (PubChem CID 58829054) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate
PubChem CID58829054
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Nameethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate
SMILESCCOC(=O)N1CC(C)(C)c2ccc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC)ncc5c4)c3)cc21
InChIInChI=1S/C30H31N5O3/c1-6-38-29(37)35-17-30(3,4)24-11-10-22(15-26(24)35)33-27(36)20-8-7-18(2)23(14-20)19-9-12-25-21(13-19)16-32-28(31-5)34-25/h7-16H,6,17H2,1-5H3,(H,33,36)(H,31,32,34)
InChIKeyHPPHTHDPYZUFOW-UHFFFAOYSA-N
XLogP6.15
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate with MolForge

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Related Compounds

N-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58829995
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[5-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 58829986
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide
CID 58829773
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
CID 69463377
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
CID 58829593
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
CID 58829135
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 58829523
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
N-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 11606245

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate (CID 58829054) is ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate is CCOC(=O)N1CC(C)(C)c2ccc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC)ncc5c4)c3)cc21.
What is the InChIKey of ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate?
The InChIKey is HPPHTHDPYZUFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-6-38-29(37)35-17-30(3,4)24-11-10-22(15-26(24)35)33-27(36)20-8-7-18(2)23(14-20)19-9-12-25-21(13-19)16-32-28(31-5)34-25/h7-16H,6,17H2,1-5H3,(H,33,36)(H,31,32,34).
What are the key properties of ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate?
ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-6-[[4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzoyl]amino]-2H-indole-1-carboxylate is sourced from PubChem (CID 58829054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).