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

C26H29ClN2O5 — CID 71604270

IUPACN-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide
SMILESCC(=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/C26H29ClN2O5/c1-14(30)28-12-21-23(31)24(32)25(33)26(34-21)29-13-18(22-19(27)3-2-4-20(22)29)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,13,17,21,23-26,31-33H,9-12H2,1H3,(H,28,30)/t21-,23-,24+,25-,26-/m1/s1
InChIKeyBILGTWHYSCNCRU-XDXGNBCUSA-N
MW484.98 g/mol
LogP2.88
Rot. Bonds6

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

N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide (PubChem CID 71604270) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide
PubChem CID71604270
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC NameN-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide
SMILESCC(=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/C26H29ClN2O5/c1-14(30)28-12-21-23(31)24(32)25(33)26(34-21)29-13-18(22-19(27)3-2-4-20(22)29)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,13,17,21,23-26,31-33H,9-12H2,1H3,(H,28,30)/t21-,23-,24+,25-,26-/m1/s1
InChIKeyBILGTWHYSCNCRU-XDXGNBCUSA-N
XLogP2.88
TPSA103.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide (CID 71604270) is N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide is 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 N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide?
The InChIKey is BILGTWHYSCNCRU-XDXGNBCUSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-14(30)28-12-21-23(31)24(32)25(33)26(34-21)29-13-18(22-19(27)3-2-4-20(22)29)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,13,17,21,23-26,31-33H,9-12H2,1H3,(H,28,30)/t21-,23-,24+,25-,26-/m1/s1.
What are the key properties of N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide?
N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide has a molecular weight of 484.98 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide is sourced from PubChem (CID 71604270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).