methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate

C28H31ClN2O7 — CID 71603300

IUPACmethyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H31ClN2O7/c1-37-23(33)12-22(32)30-13-21-25(34)26(35)27(36)28(38-21)31-14-18(24-19(29)3-2-4-20(24)31)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,14,17,21,25-28,34-36H,9-13H2,1H3,(H,30,32)/t21-,25-,26+,27-,28-/m1/s1
InChIKeyKBNLLFFWZMJVBR-QCCXDOPZSA-N
MW543.02 g/mol
LogP2.42
Rot. Bonds8

About methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate

methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate (PubChem CID 71603300) has the molecular formula C28H31ClN2O7 and a molecular weight of 543.02 g/mol. Its IUPAC name is methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate
PubChem CID71603300
Molecular FormulaC28H31ClN2O7
Molecular Weight543.02 g/mol
Exact Mass542.18
IUPAC Namemethyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H31ClN2O7/c1-37-23(33)12-22(32)30-13-21-25(34)26(35)27(36)28(38-21)31-14-18(24-19(29)3-2-4-20(24)31)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,14,17,21,25-28,34-36H,9-13H2,1H3,(H,30,32)/t21-,25-,26+,27-,28-/m1/s1
InChIKeyKBNLLFFWZMJVBR-QCCXDOPZSA-N
XLogP2.42
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate (CID 71603300) is methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate is COC(=O)CC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate?
The InChIKey is KBNLLFFWZMJVBR-QCCXDOPZSA-N. The full InChI is InChI=1S/C28H31ClN2O7/c1-37-23(33)12-22(32)30-13-21-25(34)26(35)27(36)28(38-21)31-14-18(24-19(29)3-2-4-20(24)31)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,14,17,21,25-28,34-36H,9-13H2,1H3,(H,30,32)/t21-,25-,26+,27-,28-/m1/s1.
What are the key properties of methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate?
methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate has a molecular weight of 543.02 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-3-oxopropanoate is sourced from PubChem (CID 71603300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).