N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide

C28H31N3O10 — CID 139494626

IUPACN-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
SMILESCO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C28H31N3O10/c1-12-17(38-26-20(33)22(40-27(29)36)23(37-4)28(2,3)41-26)10-9-14-19(32)18(25(35)39-21(12)14)31-24(34)16-11-13-7-5-6-8-15(13)30-16/h5-11,20,22-23,26-27,30,32-33,36H,29H2,1-4H3,(H,31,34)/t20-,22+,23-,26-,27?/m1/s1
InChIKeyMXUSIWBBFVTINF-FWUCYYOHSA-N
MW569.57 g/mol
LogP2.05
Rot. Bonds7

About N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide

N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide (PubChem CID 139494626) has the molecular formula C28H31N3O10 and a molecular weight of 569.57 g/mol. Its IUPAC name is N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
PubChem CID139494626
Molecular FormulaC28H31N3O10
Molecular Weight569.57 g/mol
Exact Mass569.20
IUPAC NameN-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
SMILESCO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C
InChIInChI=1S/C28H31N3O10/c1-12-17(38-26-20(33)22(40-27(29)36)23(37-4)28(2,3)41-26)10-9-14-19(32)18(25(35)39-21(12)14)31-24(34)16-11-13-7-5-6-8-15(13)30-16/h5-11,20,22-23,26-27,30,32-33,36H,29H2,1-4H3,(H,31,34)/t20-,22+,23-,26-,27?/m1/s1
InChIKeyMXUSIWBBFVTINF-FWUCYYOHSA-N
XLogP2.05
TPSA198.73 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide (CID 139494626) is N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide is CO[C@@H]1[C@@H](OC(N)O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc5ccccc5[nH]4)c(=O)oc3c2C)OC1(C)C.
What is the InChIKey of N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide?
The InChIKey is MXUSIWBBFVTINF-FWUCYYOHSA-N. The full InChI is InChI=1S/C28H31N3O10/c1-12-17(38-26-20(33)22(40-27(29)36)23(37-4)28(2,3)41-26)10-9-14-19(32)18(25(35)39-21(12)14)31-24(34)16-11-13-7-5-6-8-15(13)30-16/h5-11,20,22-23,26-27,30,32-33,36H,29H2,1-4H3,(H,31,34)/t20-,22+,23-,26-,27?/m1/s1.
What are the key properties of N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide?
N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide has a molecular weight of 569.57 g/mol, XLogP of 2.05, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4S,5R)-4-[amino(hydroxy)methoxy]-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 139494626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).