ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate

C29H24ClN7O7 — CID 118686838

IUPACethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)OCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1
InChIInChI=1S/C29H24ClN7O7/c1-2-42-29(41)44-15-43-28(40)23-11-17-9-19(4-6-22(17)33-23)32-27(39)25-8-5-20-10-16(12-26(38)37(20)25)21-13-18(30)3-7-24(21)36-14-31-34-35-36/h3-4,6-7,9-14,25,33H,2,5,8,15H2,1H3,(H,32,39)/t25-/m0/s1
InChIKeyMIAZAHQSFQKGKW-VWLOTQADSA-N
MW618.01 g/mol
LogP4.04
Rot. Bonds8

About ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate

ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 118686838) has the molecular formula C29H24ClN7O7 and a molecular weight of 618.01 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID118686838
Molecular FormulaC29H24ClN7O7
Molecular Weight618.01 g/mol
Exact Mass617.14
IUPAC Nameethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)OCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1
InChIInChI=1S/C29H24ClN7O7/c1-2-42-29(41)44-15-43-28(40)23-11-17-9-19(4-6-22(17)33-23)32-27(39)25-8-5-20-10-16(12-26(38)37(20)25)21-13-18(30)3-7-24(21)36-14-31-34-35-36/h3-4,6-7,9-14,25,33H,2,5,8,15H2,1H3,(H,32,39)/t25-/m0/s1
InChIKeyMIAZAHQSFQKGKW-VWLOTQADSA-N
XLogP4.04
TPSA172.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.01
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate (CID 118686838) is ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)OCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1.
What is the InChIKey of ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is MIAZAHQSFQKGKW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24ClN7O7/c1-2-42-29(41)44-15-43-28(40)23-11-17-9-19(4-6-22(17)33-23)32-27(39)25-8-5-20-10-16(12-26(38)37(20)25)21-13-18(30)3-7-24(21)36-14-31-34-35-36/h3-4,6-7,9-14,25,33H,2,5,8,15H2,1H3,(H,32,39)/t25-/m0/s1.
What are the key properties of ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate?
ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 618.01 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxymethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 118686838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).