(2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

C22H25ClN2O7 — CID 10115784

IUPAC(2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2c3ccc(Cl)cc3C[C@H]2CO)[C@H]1O
InChIInChI=1S/C22H25ClN2O7/c1-22(21(30-2)31-3)20(27)19(16-10-14(25(28)29)5-7-18(16)32-22)24-15(11-26)9-12-8-13(23)4-6-17(12)24/h4-8,10,15,19-21,26-27H,9,11H2,1-3H3/t15-,19-,20+,22-/m0/s1
InChIKeyCTBFXKSAPNSKEQ-KJLVNVKXSA-N
MW464.90 g/mol
LogP2.84
Rot. Bonds6

About (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

(2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 10115784) has the molecular formula C22H25ClN2O7 and a molecular weight of 464.90 g/mol. Its IUPAC name is (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID10115784
Molecular FormulaC22H25ClN2O7
Molecular Weight464.90 g/mol
Exact Mass464.14
IUPAC Name(2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2c3ccc(Cl)cc3C[C@H]2CO)[C@H]1O
InChIInChI=1S/C22H25ClN2O7/c1-22(21(30-2)31-3)20(27)19(16-10-14(25(28)29)5-7-18(16)32-22)24-15(11-26)9-12-8-13(23)4-6-17(12)24/h4-8,10,15,19-21,26-27H,9,11H2,1-3H3/t15-,19-,20+,22-/m0/s1
InChIKeyCTBFXKSAPNSKEQ-KJLVNVKXSA-N
XLogP2.84
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (CID 10115784) is (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N2c3ccc(Cl)cc3C[C@H]2CO)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is CTBFXKSAPNSKEQ-KJLVNVKXSA-N. The full InChI is InChI=1S/C22H25ClN2O7/c1-22(21(30-2)31-3)20(27)19(16-10-14(25(28)29)5-7-18(16)32-22)24-15(11-26)9-12-8-13(23)4-6-17(12)24/h4-8,10,15,19-21,26-27H,9,11H2,1-3H3/t15-,19-,20+,22-/m0/s1.
What are the key properties of (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
(2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 464.90 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-[(2S)-5-chloro-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10115784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).