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

C26H30ClN3O5 — CID 71603299

IUPACN'-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetohydrazide
SMILESCC(=O)NNC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H30ClN3O5/c1-14(31)29-28-12-21-23(32)24(33)25(34)26(35-21)30-13-18(22-19(27)3-2-4-20(22)30)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,13,17,21,23-26,28,32-34H,9-12H2,1H3,(H,29,31)/t21-,23-,24+,25-,26-/m1/s1
InChIKeyIRVUXRGMYXKVHJ-XDXGNBCUSA-N
MW500.00 g/mol
LogP2.38
Rot. Bonds7

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

N'-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetohydrazide (PubChem CID 71603299) has the molecular formula C26H30ClN3O5 and a molecular weight of 500.00 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]acetohydrazide.

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]acetohydrazide
PubChem CID71603299
Molecular FormulaC26H30ClN3O5
Molecular Weight500.00 g/mol
Exact Mass499.19
IUPAC NameN'-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetohydrazide
SMILESCC(=O)NNC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H30ClN3O5/c1-14(31)29-28-12-21-23(32)24(33)25(34)26(35-21)30-13-18(22-19(27)3-2-4-20(22)30)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,13,17,21,23-26,28,32-34H,9-12H2,1H3,(H,29,31)/t21-,23-,24+,25-,26-/m1/s1
InChIKeyIRVUXRGMYXKVHJ-XDXGNBCUSA-N
XLogP2.38
TPSA115.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]acetohydrazide?
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]acetohydrazide (CID 71603299) is N'-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetohydrazide.
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]acetohydrazide?
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]acetohydrazide is CC(=O)NNC[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]acetohydrazide?
The InChIKey is IRVUXRGMYXKVHJ-XDXGNBCUSA-N. The full InChI is InChI=1S/C26H30ClN3O5/c1-14(31)29-28-12-21-23(32)24(33)25(34)26(35-21)30-13-18(22-19(27)3-2-4-20(22)30)11-15-5-7-16(8-6-15)17-9-10-17/h2-8,13,17,21,23-26,28,32-34H,9-12H2,1H3,(H,29,31)/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]acetohydrazide?
N'-[[(2R,3S,4S,5R,6R)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl]acetohydrazide has a molecular weight of 500.00 g/mol, XLogP of 2.38, 7 rotatable bonds, 5 hydrogen bond donors, and 7 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]acetohydrazide is sourced from PubChem (CID 71603299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).