6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide

C27H26ClFN2O7 — CID 145438570

IUPAC6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
SMILESO=C(N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cn(Cc2ccc3ccccc3c2)c2cc(Cl)c(F)cc12
InChIInChI=1S/C27H26ClFN2O7/c28-19-9-21-17(8-20(19)29)18(11-31(21)10-14-5-6-15-3-1-2-4-16(15)7-14)25(36)30-27(13-33)24(35)23(34)22(12-32)38-26(27)37/h1-9,11,22-24,26,32-35,37H,10,12-13H2,(H,30,36)/t22-,23-,24+,26?,27-/m1/s1
InChIKeyRJTMWPQJPOMGCX-QZHNKJQCSA-N
MW544.96 g/mol
LogP1.53
Rot. Bonds6

About 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide

6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide (PubChem CID 145438570) has the molecular formula C27H26ClFN2O7 and a molecular weight of 544.96 g/mol. Its IUPAC name is 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide.

Molecular Properties

Compound Name6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
PubChem CID145438570
Molecular FormulaC27H26ClFN2O7
Molecular Weight544.96 g/mol
Exact Mass544.14
IUPAC Name6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide
SMILESO=C(N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cn(Cc2ccc3ccccc3c2)c2cc(Cl)c(F)cc12
InChIInChI=1S/C27H26ClFN2O7/c28-19-9-21-17(8-20(19)29)18(11-31(21)10-14-5-6-15-3-1-2-4-16(15)7-14)25(36)30-27(13-33)24(35)23(34)22(12-32)38-26(27)37/h1-9,11,22-24,26,32-35,37H,10,12-13H2,(H,30,36)/t22-,23-,24+,26?,27-/m1/s1
InChIKeyRJTMWPQJPOMGCX-QZHNKJQCSA-N
XLogP1.53
TPSA144.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide?
The IUPAC name of 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide (CID 145438570) is 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide.
What is the SMILES notation for 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide?
The canonical SMILES for 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide is O=C(N[C@@]1(CO)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cn(Cc2ccc3ccccc3c2)c2cc(Cl)c(F)cc12.
What is the InChIKey of 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide?
The InChIKey is RJTMWPQJPOMGCX-QZHNKJQCSA-N. The full InChI is InChI=1S/C27H26ClFN2O7/c28-19-9-21-17(8-20(19)29)18(11-31(21)10-14-5-6-15-3-1-2-4-16(15)7-14)25(36)30-27(13-33)24(35)23(34)22(12-32)38-26(27)37/h1-9,11,22-24,26,32-35,37H,10,12-13H2,(H,30,36)/t22-,23-,24+,26?,27-/m1/s1.
What are the key properties of 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide?
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide has a molecular weight of 544.96 g/mol, XLogP of 1.53, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-3,6-bis(hydroxymethyl)oxan-3-yl]indole-3-carboxamide is sourced from PubChem (CID 145438570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).