2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

C25H29ClN2O7 — CID 87775141

IUPAC2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O7/c1-14-18(10-23(32)27-20(12-29)24(33)25(34)22(31)13-30)19-9-17(35-2)7-8-21(19)28(14)11-15-3-5-16(26)6-4-15/h3-9,12,20,22,24-25,30-31,33-34H,10-11,13H2,1-2H3,(H,27,32)/t20-,22-,24-,25-/m1/s1
InChIKeyXAUXQUGDVJXLGT-NBUHOVDFSA-N
MW504.97 g/mol
LogP0.96
Rot. Bonds11

About 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (PubChem CID 87775141) has the molecular formula C25H29ClN2O7 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
PubChem CID87775141
Molecular FormulaC25H29ClN2O7
Molecular Weight504.97 g/mol
Exact Mass504.17
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCOc1ccc2c(c1)c(CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O7/c1-14-18(10-23(32)27-20(12-29)24(33)25(34)22(31)13-30)19-9-17(35-2)7-8-21(19)28(14)11-15-3-5-16(26)6-4-15/h3-9,12,20,22,24-25,30-31,33-34H,10-11,13H2,1-2H3,(H,27,32)/t20-,22-,24-,25-/m1/s1
InChIKeyXAUXQUGDVJXLGT-NBUHOVDFSA-N
XLogP0.96
TPSA141.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 57486083
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3033980
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 70549059
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
2-[1-[(3-aminophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 10712051
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
CID 18768714
2-[1-[(2-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 10832199
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate
CID 10292821
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (CID 87775141) is 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is COc1ccc2c(c1)c(CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The InChIKey is XAUXQUGDVJXLGT-NBUHOVDFSA-N. The full InChI is InChI=1S/C25H29ClN2O7/c1-14-18(10-23(32)27-20(12-29)24(33)25(34)22(31)13-30)19-9-17(35-2)7-8-21(19)28(14)11-15-3-5-16(26)6-4-15/h3-9,12,20,22,24-25,30-31,33-34H,10-11,13H2,1-2H3,(H,27,32)/t20-,22-,24-,25-/m1/s1.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide has a molecular weight of 504.97 g/mol, XLogP of 0.96, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 87775141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).