2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid

C27H25N3O7 — CID 11785380

IUPAC2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid
SMILESCOc1cc(C(=O)Nc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)cc(OC)c1OC
InChIInChI=1S/C27H25N3O7/c1-14-22(29-26(32)16-12-20(35-2)25(37-4)21(13-16)36-3)19-7-5-6-10-30(19)23(14)24(31)15-8-9-18(28)17(11-15)27(33)34/h5-13H,28H2,1-4H3,(H,29,32)(H,33,34)
InChIKeyOGPCYEHDQUAYHJ-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.04
Rot. Bonds8

About 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid

2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid (PubChem CID 11785380) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid
PubChem CID11785380
Molecular FormulaC27H25N3O7
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC Name2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid
SMILESCOc1cc(C(=O)Nc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)cc(OC)c1OC
InChIInChI=1S/C27H25N3O7/c1-14-22(29-26(32)16-12-20(35-2)25(37-4)21(13-16)36-3)19-7-5-6-10-30(19)23(14)24(31)15-8-9-18(28)17(11-15)27(33)34/h5-13H,28H2,1-4H3,(H,29,32)(H,33,34)
InChIKeyOGPCYEHDQUAYHJ-UHFFFAOYSA-N
XLogP4.04
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
CID 66653263
3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
CID 151503394
[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
CID 141077322
N-[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]-4-[2-[2-[[2-[4-[[3-(4-amino-3-methoxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]-2-chlorobenzamide
CID 142785215
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
CID 168603275
2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261268
disodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxylatobenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoate
CID 24739934
2-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-1-carbonyl]benzoic acid
CID 24738804
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
CID 168633349
2-amino-3-(3,4-dimethoxybenzoyl)-N-(2-methoxyphenyl)indolizine-1-carboxamide
CID 20994572
2-amino-5-[3-[[3-[2-[2-[[2-[3-[[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-1-carbonyl]benzoic acid
CID 24739272
2-amino-N-(3,5-dichlorophenyl)-3-(3,4-dimethoxybenzoyl)indolizine-1-carboxamide
CID 20994575

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid?
The IUPAC name of 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid (CID 11785380) is 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid?
The canonical SMILES for 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid is COc1cc(C(=O)Nc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid?
The InChIKey is OGPCYEHDQUAYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-14-22(29-26(32)16-12-20(35-2)25(37-4)21(13-16)36-3)19-7-5-6-10-30(19)23(14)24(31)15-8-9-18(28)17(11-15)27(33)34/h5-13H,28H2,1-4H3,(H,29,32)(H,33,34).
What are the key properties of 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid?
2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid has a molecular weight of 503.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid is sourced from PubChem (CID 11785380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).